4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

• ChemBase ID: 54412
• Molecular Formular: C8H4ClFN2O2
• Molecular Mass: 214.5809632
• Monoisotopic Mass: 213.99453328
• SMILES: c1(c(nc2c(c1Cl)cc[nH]2)C(=O)O)F
• Canonical SMILES: OC(=O)c1nc2[nH]ccc2c(c1F)Cl
• InChI: InChI=1S/C8H4ClFN2O2/c9-4-3-1-2-11-7(3)12-6(5(4)10)8(13)14/h1-2H,(H,11,12)(H,13,14)
• InChIKey: YVKQWOUKLUGWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
• Synonyms: 4-Chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid; 4-Chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

Database IDs

• CAS Number: 1246088-38-9
• MDL Number: MFCD17171310
• PubChem SID: 162059175
• PubChem CID: 49761642

CALCULATED PROPERTIES

• Acid pKa: 3.9138644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41538692
• LogD (pH = 7.4): -1.1966501
• Log P: 2.0119772
• Molar Refractivity: 46.8456 cm^3
• Polarizability: 18.09025 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): C8H4ClFN2O2

DETAILS

Sigma Aldrich - ADE001081

Other Notes
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