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

• ChemBase ID: 50625
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1(cnc2c(c1)c(c[nH]2)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1c[nH]c2c1cc(Cl)cn2
• InChI: InChI=1S/C8H5ClN2O2/c9-4-1-5-6(8(12)13)3-11-7(5)10-2-4/h1-3H,(H,10,11)(H,12,13)
• InChIKey: TUVOLKRSOFVJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203498-99-0
• MDL Number: MFCD13563088
• PubChem SID: 162055388
• PubChem CID: 46318178

CALCULATED PROPERTIES

• Acid pKa: 3.5094874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5032847
• LogD (pH = 7.4): -1.8903992
• Log P: 1.483425
• Molar Refractivity: 47.0012 cm^3
• Polarizability: 18.251633 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+%
• Empirical Formula (Hill Notation): C8H5ClN2O2

DETAILS

Sigma Aldrich - ADE001021

Other Notes
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