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

• ChemBase ID: 29737
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1(cnc2c(c1Cl)cc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1Cl)cc[nH]2
• InChI: InChI=1S/C8H5ClN2O2/c9-6-4-1-2-10-7(4)11-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: SJZMFAGWKZNYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• Synonyms: 4-Chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid; 4-Chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid; 4-Chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid; 5-Carboxy-4-chloro-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-7-azaindole-5-carboxylic acid 95%

Database IDs

• CAS Number: 920966-03-6
• MDL Number: MFCD10574983
• PubChem SID: 160993044
• PubChem CID: 26076440

CALCULATED PROPERTIES

• Acid pKa: 3.7225552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31498483
• LogD (pH = 7.4): -1.8217432
• Log P: 1.483425
• Molar Refractivity: 47.0012 cm^3
• Polarizability: 18.275524 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+%
• Empirical Formula (Hill Notation): C8H5ClN2O2

DETAILS

Sigma Aldrich - ADE001004

Other Notes
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