6-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid

• ChemBase ID: 58891
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1([nH]c2c(c1)cnc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ncc2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C8H5ClN2O2/c9-7-2-5-4(3-10-7)1-6(11-5)8(12)13/h1-3,11H,(H,12,13)
• InChIKey: IZFVERBPAPUYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
• Synonyms: 6-Chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 800401-54-1
• MDL Number: MFCD09878691
• PubChem SID: 162063654
• PubChem CID: 37818974

CALCULATED PROPERTIES

• Polarizability: 18.940771 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.1665819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6184301
• LogD (pH = 7.4): -2.0711813
• Log P: 0.37898904
• Molar Refractivity: 47.9874 cm^3

PROPERTIES

Physical Property

• Melting Point: 350°C+; 350+ °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%