Standard Compound Records

Database Entry: cq_00111

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Nicotinamide;Nicotinic acid amide;Niacinamide;Vitamin PP
Synonyms:Nicotinamide;Nicotinic acid amide;Niacinamide;Vitamin PP;123574-63-0;3-Carbamoylpyridine;3-Pyridinecarboxamide;3-Pyridinecarboxylic acid amide;37321-14-5;78731-47-2;98-92-0;AI3-02906;Amid kyseliny nikotinove [Czech];Aminicotin;Amixicotyn;Amnicotin;Austrovit PP;Benicot;CCRIS 1901;DEA No. 1405;Delonin amide;Dipegyl;EINECS 202-713-4;Endobion;HSDB 1237;Hansamid;Inovitan PP;Mediatric;NAM;NICOTINAMIDE;NSC 13128;Nandervit-N;Niacevit;Niacinamide [USAN];Niamide;Niavit PP;Nicamina;Nicamindon;Nicasir;Nicobion;Nicofort;Nicogen;Nicomidol;Nicosan 2;Nicosylamide;Nicota;Nicotamide;Nicotilamide;Nicotililamido;Nicotinamida [INN-Spanish];Nicotinamidum [INN-Latin];Nicotine acid amide;Nicotine amide;Nicotinic amide;Nicotinsaureamid [German];Nicotol;Nicotylamide;Nicotylamidum;Nicovit;Nicovitina;Nicovitol;Nicozymin;Niko-Tamin;Nikotinamid;Nikotinsaeureamid [German];Niocinamide;Niozymin;Papulex;Pelmine;Pelonin amide;Pyridine, 3-carbamoyl-;Pyridine-3-carboxylic acid amide;Savacotyl;VI-Nicotyl;Vitamin B;Vitamin B (VAN);Vitamin B3;beta-Pyridinecarboxamide;m-(Aminocarbonyl)pyridine;nicotinamide;pyridine-3-carboxamide;HMDB01406;;Amid kyseliny nikotinove;Amide PP;Dipigyl;Factor pp;Niacin;Niacor;Niaspan;Nicamide;Nicolar;Nicotinamida;Nicotinamidum;Nicotinsaureamid;Nicovel;Nictoamide;Nikotinsaeureamid;PP-Faktor;Pelmin;Propamine A;Vi-noctyl;Wampocap;Witamina PP;acid amide;b-Pyridinecarboxamide;6-aminonicotinamide
Molecular Weight:122.12464
Formula:C6H6N2O
CAS:123574-63-0;37321-14-5;78731-47-2;98-92-0
Isomeric SMILES:C1=CC(=CN=C1)C(=O)N
Canonical SMILES:C1=CC(=CN=C1)C(=O)N
InChI:InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
Experimental Water Solubility:500 mg/mL at 25 oC [MERCK INDEX (1996)]
Predicted Water Solubility:49.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.37 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.44 [Predicted by ALOGPS]; -0.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00153
PubChem SID:150480
PubChem CID:936
ChemIDplus:000098920
CHEBI:17154
HMDB:|HMDB01406|
PDB Component ID:|NCA|
MetaCyc ID:|NIACINAMIDE|
UM-BBD ID:
BMRB ID:|Nicotinamide|

NMR related

MMCD Experimental_NMR: expnmr_00283 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01406||

HMDB_EXPERIMENTAL_CNMR: HMDB01406||

HMDB_EXPERIMENTAL_HSQC: HMDB01406||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131214,10,511125.0N_AN_A124.9
2C3141313,15,622138.0N_AN_A137.0
3C310913,8,333148.0N_AN_A148.3
4C3111015,8,444153.5N_AN_A152.5
5C4151414,11,1255130.5N_AN_A129.6
6C4121115,9,766168.0N_AN_A170.6
7N9812,1,277N_AN_AN_AN_A
8N8710,1188N_AN_AN_AN_A
9O761299N_AN_AN_AN_A
10H5413N_AN_A7.55N_AN_AN_A
11H6514N_AN_A8.32N_AN_AN_A
12H3210N_AN_A8.76N_AN_AN_A
13H4311N_AN_A9.17N_AN_AN_A
14H119N_AN_A7.85N_AN_AN_A
15H219N_AN_A7.85N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01406||

C12N14 Mass data:122.048012825
C13N14 Mass data:128.068141852
C12N15 Mass data:124.042082611
C13N15 Mass data:130.062211638

Miscellanea

Order_Status:DONE
Organism:aae; aci; ago; ape; atc; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cac; cal; cdi; cef; cel; cgb; cgl; cjk; cne; cpe; cps; ctc; cte; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dmgr; dncr; dpyo; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eca; ecc; ece; ecj; eco; ecs; efa; egma; egra; ehi; ehvu; elco; eosa; epta; esof; etae; fnu; ftu; gka; gox; gsu; hdu; hin; hit; hma; hpj; hpy; hsa; ilo; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mfl; mga; mg; mhj; mhp; mhy; mka; mle; mlo; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mtu; nfa; ngo; nma; nme; noc; nph; oih; pab; pac; pae; pfl; pfo; pfu; pgi; pha; pho; plu; pmu; ppr; ppu; psb; psp; pst; pto; rba; reu; rno; rso; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; si; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; tbr; tcr; tde; tfu; tko; tma; tpa; tte; tth; ttj; twh; tws; uur; vch; vfi; vpa; vvu; vvy; xcv; xft; ype; ypk; ypm; yps; zmo; aau; aba; ade; aeh; aha; ana; art; azo; bam; bch; bcn; bfr; bmf; bpm; bta; bte; btl; cch; cff; cno; cpf; cpr; csa; cya; cyb; dde; dge; dre; dvl; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hpa; hso; hwa; jan; ko; lac; ldb; lma; lsa; lsl; lwe; mav; mcp; mes; mge; mgm; mkm; mmc; msm; mva; mxa; nca; nmu; pca; pde; pen; plt; ptr; rde; reh; ret; rfr; rha; rle; rme; rru; rsp; saa; sab; sao; sat; sbo; sdn; sdy; sfr; sfu; she; shm; shw; sil; sit; spd; sph; spi; spj; spk; sru; ssn; ter; xac; xcb; xcc; xla; xoo; xtr; ypa; ypn; afer243159; aful2234; agro; anthra; aper56636; asp62977; avar240292; babo262698; bant260779; bant261594; baph198804; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bfra295405; bgar290434; bhen283166; bjap224911; blic279010; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsui204722; btha57975; bthe226186; cace1488; caulo; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; ctet212717; cvio243365; daro159087; dvul882; ecar218491; ecol199310; ecol83334-1; ecoo157; efae226185; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; meta; mgen2097; mhyo295358; mkan190192; mlep1769; mlot381; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; past100379; pcar338963; pfa; pflu205922; pgin242619; pint246198; plum243265; pmar59919; pmar74546; pmar74547; ppro298386; psp264201; psyr223283; ptor263820; reut264198; rpal258594; rrub269796; rsol305; rsph272943; saur158878; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; styp99287; tcru317025; tden243275; tkod69014; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vpar223926; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; acr; afm; afw; ani; apl; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbe; cbf; cbh; cbo; ccv; cdf; cfa; ckl; cth; dno; dsy; ecv; ent; fjo; fps; ftw; gga; hip; hiq; lbu; llm; lre; mbb; mgi; mjl; msi; nmc; oan; pau; pic; pin; pmb; pmc; pme; pmf; pmg; prw; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; tan; tet; vco; vei; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: