Standard Compound Records

Database Entry: cq_00504

2D-Structure

3D-Structure

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Basic Information

Name:Pyridine;Azabenzene
Synonyms:Pyridine;Azabenzene;110-86-1;152758-95-7;15598-34-2;163392-20-9;18820-82-1;32001-55-1;45410-39-7;543-54-4;62301-32-0;628-13-7;6999-00-4;82005-06-9;85404-19-9;85404-20-2;AI3-01240;Azine;CCRIS 2926;CP 32;Caswell No. 717;EINECS 203-809-9;EPA Pesticide Chemical Code 069202;FEMA No. 2966;FEMA Number 2966;HSDB 118;NCI-C55301;NSC 406123;PYRIDINE;Piridina [Italian];Pirydyna [Polish];Pyridin [German];Pyridine [UN1282] [Flammable liquid];RCRA waste no. U196;RCRA waste number U196;UN1282;pyridine;HMDB00926;;PYRIDINE N-OXIDE;Piridina;Pirydyna;Pyr;Pyridin;Pyridine 1-oxide;Pyridine oxide;Pyridine-1-oxide;Pyridine-N-oxide;Sulfapyridine
Molecular Weight:79.0999
Formula:C5H5N
CAS:110-86-1;152758-95-7;15598-34-2;163392-20-9;18820-82-1;32001-55-1;45410-39-7;543-54-4;62301-32-0;628-13-7;6999-00-4;82005-06-9;85404-19-9;85404-20-2
Isomeric SMILES:C1=CC=NC=C1
Canonical SMILES:C1=CC=NC=C1
InChI:InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H
Experimental Water Solubility:1000.0 mg/mL [GOE,GL (1978)]
Predicted Water Solubility:221 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.65 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.70 [Predicted by ALOGPS]; 0.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00747
PubChem SID:151201
PubChem CID:1049
ChemIDplus:000110861
CHEBI:16227
HMDB:|HMDB00926|
PDB Component ID:
MetaCyc ID:|PYRIDINE-RING|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00373 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00926||

HMDB_EXPERIMENTAL_CNMR: HMDB00926||

HMDB_EXPERIMENTAL_HSQC: HMDB00926||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C31179,10,511130.0N_AN_A136.2
2C39611,7,322122.0N_AN_A124.2
3C310611,8,432122.0N_AN_A124.2
4C3759,6,144148.0N_AN_A149.6
5C38510,6,254148.0N_AN_A149.6
6N647,866N_AN_AN_AN_A
7H5311N_AN_A7.75N_AN_AN_A
8H329N_AN_A7.38N_AN_AN_A
9H4210N_AN_A7.38N_AN_AN_A
10H117N_AN_A8.59N_AN_AN_A
11H218N_AN_A8.59N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00926||

C12N14 Mass data:79.0421991657
C13N14 Mass data:84.0589733547
C12N15 Mass data:80.0392340589
C13N15 Mass data:85.0560082479

Miscellanea

Order_Status:DONE
Organism:hsa; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; apha212042; asp62977; asp76114; avar240292; babo262698; bant191218; baph198804; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfa; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203
Location:Fridge C UW Box 1 G1
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: