5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

• ChemBase ID: 23876
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1(cnc2c(c1C(=O)O)cc[nH]2)Cl
• Canonical SMILES: OC(=O)c1c(Cl)cnc2c1cc[nH]2
• InChI: InChI=1S/C8H5ClN2O2/c9-5-3-11-7-4(1-2-10-7)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: MLXTUHYRDAIKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• Synonyms: 5-Chloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid; 5-Chloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 1015610-55-5
• MDL Number: MFCD09965895
• PubChem SID: 160987183
• PubChem CID: 24229282

CALCULATED PROPERTIES

• Acid pKa: 3.446528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.56016165
• LogD (pH = 7.4): -1.9074123
• Log P: 1.483425
• Molar Refractivity: 47.0012 cm^3
• Polarizability: 18.272116 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

• Empirical Formula (Hill Notation): C8H5ClN2O2

DETAILS

Sigma Aldrich - ADE000992

Other Notes
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