methyl 1-chloroisoquinoline-3-carboxylate

• ChemBase ID: 254825
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: n1c(c2c(cc1C(=O)OC)cccc2)Cl
• Canonical SMILES: COC(=O)c1cc2ccccc2c(n1)Cl
• InChI: InChI=1S/C11H8ClNO2/c1-15-11(14)9-6-7-4-2-3-5-8(7)10(12)13-9/h2-6H,1H3
• InChIKey: KJBHVFGDDKSFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-chloroisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl 1-chloroisoquinoline-3-carboxylate
• Synonyms: methyl 1-chloroisoquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD09863391
• PubChem SID: 164310735
• PubChem CID: 15531562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7585993
• LogD (pH = 7.4): 2.7585993
• Log P: 2.7585993
• Molar Refractivity: 57.8707 cm^3
• Polarizability: 23.300188 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.283

Product Information

• Purity: 95%