2-chloroquinoline-5-carboxylic acid

• ChemBase ID: 69294
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: n1c(ccc2c(cccc12)C(=O)O)Cl
• Canonical SMILES: Clc1ccc2c(n1)cccc2C(=O)O
• InChI: InChI=1S/C10H6ClNO2/c11-9-5-4-6-7(10(13)14)2-1-3-8(6)12-9/h1-5H,(H,13,14)
• InChIKey: PIDMGSRYEKDYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoline-5-carboxylic acid
• IUPAC Traditional name: 2-chloroquinoline-5-carboxylic acid
• Synonyms: 2-Chloroquinoline-5-carboxylic acid

Database IDs

• CAS Number: 1092287-30-3
• MDL Number: MFCD11226761
• PubChem SID: 162035021
• PubChem CID: 33778592

CALCULATED PROPERTIES

• Acid pKa: 3.592636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7102408
• LogD (pH = 7.4): -0.7328912
• Log P: 2.6127052
• Molar Refractivity: 53.1016 cm^3
• Polarizability: 21.202 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: 95+%; 97%