Standard Compound Records

Database Entry: cq_09722

2D-Structure

3D-Structure

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Basic Information

Name:Benzamil
Synonyms:Benzamil;2898-76-2;3,5-Diamino-6-chloro-N-(imino((phenylmethyl)amino)methyl)pyrazinecarboxamide;N-(N-Benzylamidino)-3,5-diamino-6-chloropyrazine carboxamide;Pyrazinecarboxamide, 3,5-diamino-6-chloro-N-(imino((phenylmethyl)amino)methyl)-;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloro-pyrazine-2-carboxamide;3,5-diamino-N-(amino-benzylimino-methyl)-6-chloro-pyrazine-2-carboxamide
Molecular Weight:319.74956
Formula:C13H14ClN7O
CAS:2898-76-2
Isomeric SMILES:C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N
Canonical SMILES:C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N
InChI:InChI=1/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)
Experimental Water Solubility:
Predicted Water Solubility:0.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.06 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C13751
PubChem SID:685443
PubChem CID:108107
ChemIDplus:002898762
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
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
1C3251926,27,811126.0N_AN_AN_A
2C3262025,28,922128.5N_AN_AN_A
3C3272025,29,1032128.5N_AN_AN_A
4C3282126,35,1144129.0N_AN_AN_A
5C3292127,35,1254129.0N_AN_AN_A
6C2362835,19,13,146652.8N_AN_AN_A
7C4352728,29,3677139.0N_AN_AN_A
8C4342633,30,1788117.5N_AN_AN_A
9C4332534,22,181010152.5N_AN_AN_A
10C4322424,21,181111155.5N_AN_AN_A
11C4241832,17,1599117.5N_AN_AN_A
12C4302234,23,161212167.0N_AN_AN_A
13C4312320,23,191313163.0N_AN_AN_A
14N221633,5,61515N_AN_AN_AN_A
15N211532,3,41616N_AN_AN_AN_A
16N201431,1,21717N_AN_AN_AN_A
17N171134,241919N_AN_AN_AN_A
18N181233,322020N_AN_AN_AN_A
19N231730,31,72121N_AN_AN_AN_A
20N191336,311818N_AN_AN_AN_A
21O1610302222N_AN_AN_AN_A
22Cl159241414N_AN_AN_AN_A
23H13836N_AN_A2.59N_AN_AN_A
24H14836N_AN_A2.59N_AN_AN_A
25H8525N_AN_A7.25N_AN_AN_A
26H9626N_AN_A7.36N_AN_AN_A
27H10627N_AN_A7.36N_AN_AN_A
28H11728N_AN_A7.36N_AN_AN_A
29H12729N_AN_A7.36N_AN_AN_A
30H5322N_AN_A6.51N_AN_AN_A
31H6322N_AN_A6.51N_AN_AN_A
32H3221N_AN_A6.51N_AN_AN_A
33H4221N_AN_A6.51N_AN_AN_A
34H1120N_AN_A6.63N_AN_AN_A
35H2120N_AN_A6.63N_AN_AN_A
36H7423N_AN_A8.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:319.094835818
C13N14 Mass data:332.138448709
C12N15 Mass data:326.07408007
C13N15 Mass data:339.117692962

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: