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

• ChemBase ID: 251423
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: n1c(n(c2c1cc(C(=O)OCC)cc2)CC)CCl
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)nc(n2CC)CCl
• InChI: InChI=1S/C13H15ClN2O2/c1-3-16-11-6-5-9(13(17)18-4-2)7-10(11)15-12(16)8-14/h5-7H,3-4,8H2,1-2H3
• InChIKey: PXRVOZHNWNUYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483125
• PubChem SID: 164307333
• PubChem CID: 52908083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8545651
• LogD (pH = 7.4): 2.8606038
• Log P: 2.8606815
• Molar Refractivity: 70.5816 cm^3
• Polarizability: 28.17112 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.234

Product Information

• Purity: 95%