1-chloroisoquinoline-3-carboxylic acid

• ChemBase ID: 256355
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: n1c(c2c(cc1C(=O)O)cccc2)Cl
• Canonical SMILES: OC(=O)c1cc2ccccc2c(n1)Cl
• InChI: InChI=1S/C10H6ClNO2/c11-9-7-4-2-1-3-6(7)5-8(12-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: OLWCTKFRPTUTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-chloroisoquinoline-3-carboxylic acid
• Synonyms: 1-chloroisoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD10686865
• PubChem SID: 164312265
• PubChem CID: 28819558

CALCULATED PROPERTIES

• Acid pKa: 3.6190228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.728916
• LogD (pH = 7.4): -0.7260805
• Log P: 2.6127052
• Molar Refractivity: 53.1016 cm^3
• Polarizability: 21.208948 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 3.149

Product Information

• Purity: 95%