ethyl 1H-1,3-benzodiazole-7-carboxylate

• ChemBase ID: 289931
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: O=C(c1c2[nH]cnc2ccc1)OCC
• Canonical SMILES: CCOC(=O)c1cccc2c1[nH]cn2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)7-4-3-5-8-9(7)12-6-11-8/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: BIROFVBTDWNLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-1,3-benzodiazole-7-carboxylate
• IUPAC Traditional name: ethyl 3H-1,3-benzodiazole-4-carboxylate
• Synonyms: Ethyl 1H-benzo[d]imidazole-7-carboxylate

Database IDs

• CAS Number: 167487-83-4
• PubChem SID: 180675462
• PubChem CID: 13180239

CALCULATED PROPERTIES

• Acid pKa: 10.231162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5816939
• LogD (pH = 7.4): 1.6187073
• Log P: 1.6197889
• Molar Refractivity: 51.7424 cm^3
• Polarizability: 20.911303 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%