3-amino-6-chloroquinoline-2-carboxylic acid

• ChemBase ID: 813920
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1cc2c(cc1Cl)cc(c(n2)C(=O)O)N
• Canonical SMILES: Clc1ccc2c(c1)cc(c(n2)C(=O)O)N
• InChI: InChI=1S/C10H7ClN2O2/c11-6-1-2-8-5(3-6)4-7(12)9(13-8)10(14)15/h1-4H,12H2,(H,14,15)
• InChIKey: AEMVHAIBYZFQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-chloroquinoline-2-carboxylic acid
• IUPAC Traditional name: 3-amino-6-chloroquinoline-2-carboxylic acid
• Synonyms: 3-amino-6-chloroquinoline-2-carboxylic acid

Database IDs

• CAS Number: 1196151-95-7

CALCULATED PROPERTIES

• Acid pKa: 4.5438414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4365631
• LogD (pH = 7.4): -0.30331692
• Log P: 2.5994525
• Molar Refractivity: 56.3687 cm^3
• Polarizability: 22.288818 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%