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

• ChemBase ID: 65028
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1nc(c2[nH]cc(c2c1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1c[nH]c2c1ccnc2Cl
• InChI: InChI=1S/C8H5ClN2O2/c9-7-6-4(1-2-10-7)5(3-11-6)8(12)13/h1-3,11H,(H,12,13)
• InChIKey: HMQKIZPARXCHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H-pyrrolo[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-1H-pyrrolo[2,3-c]pyridine-3-carboxylic acid
• Synonyms: Ethyl 7-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate; 7-Chloro-1H-pyrrolo[2,3-c]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 867034-10-4; 1167055-41-5
• MDL Number: MFCD13184346
• PubChem SID: 162030767
• PubChem CID: 53399607

CALCULATED PROPERTIES

• Acid pKa: 3.5190222
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6380851
• LogD (pH = 7.4): -2.033722
• Log P: 1.3361402
• Molar Refractivity: 48.1099 cm^3
• Polarizability: 18.951883 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%