methyl 1-chloro-4-methoxyisoquinoline-3-carboxylate

• ChemBase ID: 262670
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(nc(c2c(c1OC)cccc2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)c2c(c1OC)cccc2
• InChI: InChI=1S/C12H10ClNO3/c1-16-10-7-5-3-4-6-8(7)11(13)14-9(10)12(15)17-2/h3-6H,1-2H3
• InChIKey: RIANOGWCACLOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-chloro-4-methoxyisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl 1-chloro-4-methoxyisoquinoline-3-carboxylate
• Synonyms: methyl 1-chloro-4-methoxyisoquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD13195864
• PubChem SID: 164318580
• PubChem CID: 22923763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.600928
• LogD (pH = 7.4): 2.600928
• Log P: 2.600928
• Molar Refractivity: 64.3339 cm^3
• Polarizability: 25.827425 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.397

Product Information

• Purity: 95%