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

• ChemBase ID: 64633
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1c(nc2[nH]c(cc2c1)C(=O)O)Cl
• Canonical SMILES: Clc1ccc2c(n1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C8H5ClN2O2/c9-6-2-1-4-3-5(8(12)13)10-7(4)11-6/h1-3H,(H,10,11)(H,12,13)
• InChIKey: MFMDNNLHOKXYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 6-Chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid; 2-Carboxy-6-chloro-1H-pyrrolo[2,3-b]pyridine; 6-Chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid 95%

Database IDs

• CAS Number: 800402-07-7
• MDL Number: MFCD09878690
• PubChem SID: 162030372
• PubChem CID: 21976580

CALCULATED PROPERTIES

• Acid pKa: 3.6096253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26251915
• LogD (pH = 7.4): -1.7160586
• Log P: 1.6236033
• Molar Refractivity: 47.94 cm^3
• Polarizability: 18.306795 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Harmful/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%