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

• ChemBase ID: 52843
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1(cnc2c(c1)cc([nH]2)C(=O)O)Cl
• Canonical SMILES: Clc1cnc2c(c1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C8H5ClN2O2/c9-5-1-4-2-6(8(12)13)11-7(4)10-3-5/h1-3H,(H,10,11)(H,12,13)
• InChIKey: YMSGAOPCRLRFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 5-Chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 800401-84-7
• MDL Number: MFCD09878689; MFCD21607077
• PubChem SID: 162057606
• PubChem CID: 44630705

CALCULATED PROPERTIES

• Acid pKa: 3.6176715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4780943
• LogD (pH = 7.4): -1.9345217
• Log P: 1.4034262
• Molar Refractivity: 46.8787 cm^3
• Polarizability: 18.252108 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300+ °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%