4,6-dichloro-1H-indole-2-carboxylic acid

• ChemBase ID: 279258
• Molecular Formular: C9H5Cl2NO2
• Molecular Mass: 230.0475
• Monoisotopic Mass: 228.96973377
• SMILES: c1([nH]c2c(c1)c(cc(c2)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1cc(Cl)c2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)
• InChIKey: DHXISZKSSIWRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,6-dichloro-1H-indole-2-carboxylic acid
• Synonyms: 4,6-dichloro-1H-indole-2-carboxylic acid; 4,6-Dichloroindole-2-carboxylic acid

Database IDs

• CAS Number: 101861-63-6
• MDL Number: MFCD00209870
• PubChem SID: 164335168
• PubChem CID: 127988

CALCULATED PROPERTIES

• Acid pKa: 3.6019583
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.964213
• LogD (pH = 7.4): -0.48466337
• Log P: 2.8576813
• Molar Refractivity: 53.8878 cm^3
• Polarizability: 21.666233 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.666

Product Information

• Purity: 95%; 95+%; 97%