4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

• ChemBase ID: 243973
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1(c2c([nH]c1)nccc2Cl)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c1c(Cl)ccn2
• InChI: InChI=1S/C8H5ClN2O2/c9-5-1-2-10-7-6(5)4(3-11-7)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: CFASASVVIOZGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
• Synonyms: 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09880128
• PubChem SID: 164299883
• PubChem CID: 24729566

CALCULATED PROPERTIES

• Acid pKa: 3.5953567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51392174
• LogD (pH = 7.4): -1.8933828
• Log P: 1.2399446
• Molar Refractivity: 47.0012 cm^3
• Polarizability: 18.263126 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.013

Product Information

• Purity: 95%