2-{6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-oxoacetic acid

• ChemBase ID: 62848
• Molecular Formular: C9H5ClN2O3
• Molecular Mass: 224.6006
• Monoisotopic Mass: 223.99886971
• SMILES: c1(c2c(nc(cc2)Cl)[nH]c1)C(=O)C(=O)O
• Canonical SMILES: Clc1ccc2c(n1)[nH]cc2C(=O)C(=O)O
• InChI: InChI=1S/C9H5ClN2O3/c10-6-2-1-4-5(7(13)9(14)15)3-11-8(4)12-6/h1-3H,(H,11,12)(H,14,15)
• InChIKey: CMXMHPLAGXRIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-oxoacetic acid
• IUPAC Traditional name: {6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}(oxo)acetic acid
• Synonyms: (6-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-oxo-acetic acid

Database IDs

• MDL Number: MFCD21606116
• PubChem SID: 162028587
• PubChem CID: 71298850

CALCULATED PROPERTIES

• Acid pKa: 2.5416856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2939198
• LogD (pH = 7.4): -1.9464049
• Log P: 1.5632609
• Molar Refractivity: 53.004 cm^3
• Polarizability: 20.274837 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false