2-methyl-4,5,6,7-tetrahydro-1h-1,3-benzodiazole-5-carboxylic acid - CAS 767254-15-9
Catalog: |
BB060356 |
Product Name: |
2-methyl-4,5,6,7-tetrahydro-1h-1,3-benzodiazole-5-carboxylic acid |
CAS: |
767254-15-9 |
Synonyms: |
2-Methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-6-carboxylic acid; 2-Methyl-4,5,6,7-tetrahydro-1H-benzo[d]imidazole-5-carboxylic acid; 4,5,6,7-Tetrahydro-2-methyl-1H-benzimidazole-6-carboxylic acid |
IUPAC Name: | 2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid |
Description: | 2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid (cas# 767254-15-9) is used in the preparation of conformationally restricted fused imidazole derivatives as 5-hydroxytryptamine (5-HT3) receptor antagonists |
Molecular Weight: | 180.2 |
Molecular Formula: | C9H12N2O2 |
Canonical SMILES: | CC1=NC2=C(N1)CC(CC2)C(=O)O |
InChI: | InChI=1S/C9H12N2O2/c1-5-10-7-3-2-6(9(12)13)4-8(7)11-5/h6H,2-4H2,1H3,(H,10,11)(H,12,13) |
InChI Key: | UTSSXYRZEMUIAT-UHFFFAOYSA-N |
References: | Ohta, M., et al. Chem. Pharm. Bull., 44, 991 (1996). |
Complexity: | 220 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.08987763 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.08987763 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 66Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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