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131020-58-1 | 1H-Benzimidazole-6-carboxylic acid, methyl ester, sulfate (1:1)
CAS No: 131020-58-1 Catalog No: AG000VC9 MDL No:MFCD16495865
Product Description
Catalog Number:
AG000VC9
Chemical Name:
1H-Benzimidazole-6-carboxylic acid, methyl ester, sulfate (1:1)
CAS Number:
131020-58-1
Molecular Formula:
C9H10N2O6S
Molecular Weight:
274.2505
MDL Number:
MFCD16495865
IUPAC Name:
methyl 3H-benzimidazole-5-carboxylate;sulfuric acid
InChI:
InChI=1S/C9H8N2O2.H2O4S/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7;1-5(2,3)4/h2-5H,1H3,(H,10,11);(H2,1,2,3,4)
InChI Key:
JEUMRLWTRLNTKZ-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)O.COC(=O)c1ccc2c(c1)[nH]cn2
Properties
Complexity:
289
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.026g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
274.247g/mol
Monoisotopic Mass:
274.026g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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