4-amino-8-chloroquinoline-3-carboxylic acid

• ChemBase ID: 117233
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(c(c2c(nc1)c(Cl)ccc2)N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1N)cccc2Cl
• InChI: InChI=1S/C10H7ClN2O2/c11-7-3-1-2-5-8(12)6(10(14)15)4-13-9(5)7/h1-4H,(H2,12,13)(H,14,15)
• InChIKey: DMQKTDVVSMSBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-8-chloroquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-amino-8-chloroquinoline-3-carboxylic acid
• Synonyms: 4-Amino-8-chloroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 955328-22-0
• MDL Number: MFCD10037652
• PubChem SID: 162102413
• PubChem CID: 17028176

CALCULATED PROPERTIES

• Acid pKa: 2.9457326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70461327
• LogD (pH = 7.4): -0.04362951
• Log P: 0.72420186
• Molar Refractivity: 56.7407 cm^3
• Polarizability: 22.306423 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.698

Product Information

• Purity: 95+%