| CAS Number | 1426827-13-5 |
| Catalog Number | AG00HWK2(AGN-PC-0WR6Z2) |
| Chemical Name | methyl 4,5,6,7-tetrahydro-1H-1,3-benzodiazole-6-carboxylate hydrochloride |
| IUPAC Name | methyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate;hydrochloride |
| InChI | InChI=1S/C9H12N2O2.ClH/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7;/h5-6H,2-4H2,1H3,(H,10,11);1H |
| InChI Key | CNIWNBLYCFGVMA-UHFFFAOYSA-N |
| MDL Number | MFCD27578344 |
| Molecular Formula | C9H13ClN2O2 |
| Molecular Weight | 216.6647 |
| SMILES | Cl.C(=O)(OC)C1Cc2c(CC1)nc[nH]2 |
| Synonyms | methyl 4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylate hydrochloride,
1426827-13-5,
SCHEMBL6846874,
CNIWNBLYCFGVMA-UHFFFAOYSA-N,
AKOS024461917,
AKOS024461926,
MCULE-4255490720,
4,5,6,7-tetrahydro-1 H-benzimidazole-5-carboxylic acid methyl ester hydrochloride,
4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid methyl ester hydrochloride,
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| Complexity | 208 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 216.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 216.665g/mol |
| Monoisotopic Mass | 216.067g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number