ethyl 1-chloroisoquinoline-3-carboxylate

• ChemBase ID: 244345
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: n1c(c2c(cc1C(=O)OCC)cccc2)Cl
• Canonical SMILES: CCOC(=O)c1cc2ccccc2c(n1)Cl
• InChI: InChI=1S/C12H10ClNO2/c1-2-16-12(15)10-7-8-5-3-4-6-9(8)11(13)14-10/h3-7H,2H2,1H3
• InChIKey: GXEXRFKWVZFFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195449
• PubChem SID: 164300255
• PubChem CID: 60768744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1154072
• LogD (pH = 7.4): 3.1154072
• Log P: 3.1154072
• Molar Refractivity: 62.6193 cm^3
• Polarizability: 25.141184 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.812

Product Information

• Purity: 95%