methyl 1-ethyl-1H-1,3-benzodiazole-6-carboxylate

• ChemBase ID: 51841
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1cn(c2cc(C(=O)OC)ccc12)CC
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(CC)cn2
• InChI: InChI=1S/C11H12N2O2/c1-3-13-7-12-9-5-4-8(6-10(9)13)11(14)15-2/h4-7H,3H2,1-2H3
• InChIKey: NIXOFQRQEJNWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-ethyl-1H-1,3-benzodiazole-6-carboxylate
• IUPAC Traditional name: methyl 3-ethyl-1,3-benzodiazole-5-carboxylate
• Synonyms: Methyl 1-ethyl-1H-benzo[d]imidazole-6-carboxylate; Methyl 1-ethyl-1H-1,3-benzodiazole-6-carboxylate

Database IDs

• CAS Number: 1199773-11-9
• MDL Number: MFCD13195704
• PubChem SID: 162056604
• PubChem CID: 51072035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7051066
• LogD (pH = 7.4): 1.8413174
• Log P: 1.843465
• Molar Refractivity: 56.6391 cm^3
• Polarizability: 22.669952 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%