Standard Compound Records

Database Entry: cq_01883

2D-Structure

3D-Structure

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Basic Information

Name:Dimethylbenzimidazole;5,6-Dimethylbenzimidazole
Synonyms:Dimethylbenzimidazole;5,6-Dimethylbenzimidazole;1H-Benzimidazole, 5,6-dimethyl-;5,6-DIMETHYLBENZIMIDAZOLE;5-23-06-00454 (Beilstein Handbook Reference);582-60-5;AI3-52806;BRN 0116595;Benzimidazole, 5,6-dimethyl-;Dimedazol;Dimedazole;Dimesol;Dimezol;EINECS 209-488-1;NSC 68316;5,6-dimethyl-1H-benzoimidazole;DMB
Molecular Weight:146.1891
Formula:C9H10N2
CAS:582-60-5
Isomeric SMILES:CC1=CC2=C(C=C1C)N=CN2
Canonical SMILES:CC1=CC2=C(C=C1C)N=CN2
InChI:InChI=1/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
Experimental Water Solubility:
Predicted Water Solubility:776 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):2.35 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.88 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C03114
PubChem SID:154708
PubChem CID:675
ChemIDplus:000582605
CHEBI:15890
HMDB:
PDB Component ID:|DMD|
MetaCyc ID:|DIMETHYLBENZIMIDAZOLE|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1211719,8,9,101121.8N_AN_AN_A
2C1201618,5,6,72121.8N_AN_AN_A
3C3151119,17,433115.0N_AN_AN_A
4C3141018,16,343115.0N_AN_AN_A
5C313912,11,255142.0N_AN_AN_A
6C4191521,15,1866130.5N_AN_AN_A
7C4181420,14,1976130.5N_AN_AN_A
8C4171315,16,1288136.0N_AN_AN_A
9C4161214,17,1198136.0N_AN_AN_A
10N12813,17,11010N_AN_AN_AN_A
11N11713,161110N_AN_AN_AN_A
12H8621N_AN_A2.47N_AN_AN_A
13H9621N_AN_A2.47N_AN_AN_A
14H10621N_AN_A2.47N_AN_AN_A
15H5520N_AN_A2.47N_AN_AN_A
16H6520N_AN_A2.47N_AN_AN_A
17H7520N_AN_A2.47N_AN_AN_A
18H4415N_AN_A7.35N_AN_AN_A
19H3314N_AN_A7.35N_AN_AN_A
20H2213N_AN_A8.19N_AN_AN_A
21H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:146.084398331
C13N14 Mass data:155.114591872
C12N15 Mass data:148.078468118
C13N15 Mass data:157.108661658

Miscellanea

Order_Status:DONE
Organism:atc; atu; bfs; bha; bhe; bja; bma; bmb; bme; bms; bps; bur; cac; cal; ccr; cdi; cef; cgb; cgl; chy; cjk; cpe; cps; ctc; cte; cvi; dar; deh; det; dps; dra; dvu; eba; ecc; ece; ecj; eco; ecs; fnu; gka; gsu; lic; lil; map; mbo; mca; mle; mlo; mpa; mtc; mtu; nfa; nph; pac; pae; pfl; pgi; pha; plu; ppr; ppu; psb; psp; pst; pto; rba; reu; rpa; rso; rsp; sco; sec; sfl; sfx; sil; sma; sme; son; spt; stm; stt; sty; tbd; tde; tth; ttj; vch; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; aav; abo; ace; aeh; ajs; azo; bam; bbk; bch; bcn; bfr; bmf; bpm; bte; bxe; cch; cno; cpf; cph; cpr; dde; dge; dvl; eci; ecp; fal; fra; gbe; gme; hac; hch; hha; hne; hwa; jan; ko; mag; maq; mav; mes; mfa; mgm; mkm; mmc; msm; mta; mva; nar; nca; pat; pca; pcr; pde; pen; pfo; plt; pna; pol; ppd; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saz; sbo; sde; sdy; sfr; sfu; she; shm; shw; sit; ssn; swo; asp62977; asp76114; bbac264462; bfra295405; bhal86665; bhen283166; bjap224911; bmal243160; bmel29459; bmel359391; bpse28450; bsui204722; btha57975; caulo; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecol83334-1; fnuc190304; gkau235909; gmet269799; gsul35554; gvio251221; hmar272569; hsp64091; lint189518; lmon265669; mace188937; mcap243233; mkan190192; mlep1769; mlot381; mmaz192952; mmob267748; msme246196; mtbcdc; mtbrv; neur228410; nfar247156; noce323261; npha348780; nsp103690; nwin323098; pacn267747; paer287; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74547; ppro298386; psp117; psyr223283; ptor263820; reut264198; rpal258594; rsol305; rsph272943; save227882; scoe1902; selo269084; sent209261; sent295319; sent90370; smel382; sone211586; spom246200; ssp1148; ssp84588; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tthe300852; vcho243277; vcho; vfis312309; vpar223926; vvul216895; xaxo190486; xcam314565; ypes632; ypse273123; amt; bbt; bml; bmn; bmv; bov; bpd; bra; bvi; cbe; cdf; ckl; cth; deb; drm; dsy; ecv; fno; fps; gur; har; kra; lre; mbb; mgi; mjl; mms; mmw; mpt; oan; pap; pau; pic; pla; pmy; ppf; prw; pvi; rrs; rsh; rsq; sbl; sbm; sen; sfv; shn; slo; smd; spc; ssa; stp; tme; vco; xau; xom; yen
Location:Fridge C UW Box 3 G2
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:
Comments: