methyl 1,2-dimethyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 45229
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1c(n(c2c1cc(C(=O)OC)cc2)C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C11H12N2O2/c1-7-12-9-6-8(11(14)15-3)4-5-10(9)13(7)2/h4-6H,1-3H3
• InChIKey: JUEIIGFUWKREDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2-dimethyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 1,2-dimethyl-1,3-benzodiazole-5-carboxylate
• Synonyms: Methyl 1,2-dimethyl-1H-1,3-benzimidazole-5-carboxylate

Database IDs

• CAS Number: 256936-11-5
• MDL Number: MFCD13193112
• PubChem SID: 162049992
• PubChem CID: 21998749

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4978466
• LogD (pH = 7.4): 1.6081002
• Log P: 1.6097218
• Molar Refractivity: 56.3312 cm^3
• Polarizability: 22.58858 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163 °C; 161-163°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%