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

• ChemBase ID: 45233
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1c2c(n(c1)C)ccc(C(=O)OC)c2
• Canonical SMILES: COC(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C10H10N2O2/c1-12-6-11-8-5-7(10(13)14-2)3-4-9(8)12/h3-6H,1-2H3
• InChIKey: HBYFGEOBNHODCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 131020-36-5
• MDL Number: MFCD04492113
• PubChem SID: 162049996
• PubChem CID: 965319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4546293
• LogD (pH = 7.4): 1.4862347
• Log P: 1.486657
• Molar Refractivity: 51.8905 cm^3
• Polarizability: 20.826038 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%