5-chloro-1H-indole-3-carboxylic acid

• ChemBase ID: 294239
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: O=C(c1c[nH]c2c1cc(Cl)cc2)O
• Canonical SMILES: Clc1ccc2c(c1)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C9H6ClNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: XUDITEOFEQOSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-1H-indole-3-carboxylic acid
• Synonyms: 5-Chloroindole-3-carboxylic acid; 5-Chloro-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 10406-05-0
• PubChem SID: 180679770
• PubChem CID: 17840246

CALCULATED PROPERTIES

• Acid pKa: 3.5203154
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36150026
• LogD (pH = 7.4): -1.0355829
• Log P: 2.3336353
• Molar Refractivity: 49.2055 cm^3
• Polarizability: 19.735622 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%