1-chloroisoquinoline-6-carboxylic acid

• ChemBase ID: 801170
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: c1cc2c(cc1C(=O)O)ccnc2Cl
• Canonical SMILES: OC(=O)c1ccc2c(c1)ccnc2Cl
• InChI: InChI=1S/C10H6ClNO2/c11-9-8-2-1-7(10(13)14)5-6(8)3-4-12-9/h1-5H,(H,13,14)
• InChIKey: VUYRQFWSJKHQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinoline-6-carboxylic acid
• IUPAC Traditional name: 1-chloroisoquinoline-6-carboxylic acid
• Synonyms: 1-CHLOROISOQUINOLINE-6-CARBOXYLIC ACID

Database IDs

• CAS Number: 1256787-42-4

CALCULATED PROPERTIES

• Acid pKa: 3.6113403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34238213
• LogD (pH = 7.4): -1.1122139
• Log P: 2.2268548
• Molar Refractivity: 53.4736 cm^3
• Polarizability: 21.19927 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%