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127007-36-7 | 1H-Benzimidazole-6-carboxylic acid, 2-butyl-, methyl ester
CAS No: 127007-36-7 Catalog No: AG000WKE MDL No:MFCD26523303
Product Description
Catalog Number:
AG000WKE
Chemical Name:
1H-Benzimidazole-6-carboxylic acid, 2-butyl-, methyl ester
CAS Number:
127007-36-7
Molecular Formula:
C13H16N2O2
Molecular Weight:
232.2783
MDL Number:
MFCD26523303
IUPAC Name:
methyl 2-butyl-3H-benzimidazole-5-carboxylate
InChI:
InChI=1S/C13H16N2O2/c1-3-4-5-12-14-10-7-6-9(13(16)17-2)8-11(10)15-12/h6-8H,3-5H2,1-2H3,(H,14,15)
InChI Key:
NTAJPXKGAMPIHG-UHFFFAOYSA-N
SMILES:
CCCCc1nc2c([nH]1)cc(cc2)C(=O)OC
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.121g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
232.283g/mol
Monoisotopic Mass:
232.121g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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