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

• ChemBase ID: 52838
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1c(ncc2c1cc([nH]2)C(=O)O)Cl
• Canonical SMILES: Clc1ncc2c(c1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C8H5ClN2O2/c9-7-2-4-1-5(8(12)13)11-6(4)3-10-7/h1-3,11H,(H,12,13)
• InChIKey: MIJRRMLODIKPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 800401-68-7
• MDL Number: MFCD09878688
• PubChem SID: 162057601
• PubChem CID: 44630704

CALCULATED PROPERTIES

• Acid pKa: 3.6022627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6377894
• LogD (pH = 7.4): -2.0862262
• Log P: 1.2561413
• Molar Refractivity: 47.9874 cm^3
• Polarizability: 18.93308 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 500°C
• Density: 1.644
• Refractive Index: 1.744

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%