methyl 2-(chloromethyl)-1-methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 51910
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: n1c(n(c2c1cc(C(=O)OC)cc2)C)CCl
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)CCl
• InChI: InChI=1S/C11H11ClN2O2/c1-14-9-4-3-7(11(15)16-2)5-8(9)13-10(14)6-12/h3-5H,6H2,1-2H3
• InChIKey: UTYAGFZYJGYUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethyl)-1-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-(chloromethyl)-1-methyl-1,3-benzodiazole-5-carboxylate
• Synonyms: Methyl 2-(chloromethyl)-1-methyl-1H-1,3-benzodiazole-5-carboxylate

Database IDs

• MDL Number: MFCD16890149
• PubChem SID: 162056673
• PubChem CID: 49757484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.140541
• LogD (pH = 7.4): 2.1469827
• Log P: 2.1470656
• Molar Refractivity: 61.0844 cm^3
• Polarizability: 24.495586 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%