1-chloroisoquinoline-5-carboxylic acid

• ChemBase ID: 64974
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: c1cc(c2c(c1)c(ncc2)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1ccnc2Cl
• InChI: InChI=1S/C10H6ClNO2/c11-9-7-2-1-3-8(10(13)14)6(7)4-5-12-9/h1-5H,(H,13,14)
• InChIKey: KBTGRZFORDXMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinoline-5-carboxylic acid
• IUPAC Traditional name: 1-chloroisoquinoline-5-carboxylic acid
• Synonyms: 1-Chloroisoquinoline-5-carboxylic acid

Database IDs

• CAS Number: 223671-71-4
• MDL Number: MFCD13151993
• PubChem SID: 162030713
• PubChem CID: 21192483

CALCULATED PROPERTIES

• Acid pKa: 3.6604304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38961735
• LogD (pH = 7.4): -1.0942109
• Log P: 2.2268548
• Molar Refractivity: 53.4736 cm^3
• Polarizability: 21.204313 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%