4-amino-6-chloroquinoline-3-carboxylic acid

• ChemBase ID: 117237
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(c(c2c(nc1)ccc(c2)Cl)N)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(N)c(cn2)C(=O)O
• InChI: InChI=1S/C10H7ClN2O2/c11-5-1-2-8-6(3-5)9(12)7(4-13-8)10(14)15/h1-4H,(H2,12,13)(H,14,15)
• InChIKey: HVLMLAPEHHRBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-chloroquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-amino-6-chloroquinoline-3-carboxylic acid
• Synonyms: 4-Amino-6-chloroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD10037655
• PubChem SID: 162101964
• PubChem CID: 17028179

CALCULATED PROPERTIES

• Acid pKa: 2.943989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65938467
• LogD (pH = 7.4): 0.33157122
• Log P: 0.6652818
• Molar Refractivity: 56.7407 cm^3
• Polarizability: 22.280289 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.737

Product Information

• Purity: 95+%