4-chloro-1H-pyrrolo[2,3-b]pyridin-5-ol

• ChemBase ID: 23875
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c1(cnc2c(c1Cl)cc[nH]2)O
• Canonical SMILES: Oc1cnc2c(c1Cl)cc[nH]2
• InChI: InChI=1S/C7H5ClN2O/c8-6-4-1-2-9-7(4)10-3-5(6)11/h1-3,11H,(H,9,10)
• InChIKey: FSSNZZBDEOYMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1020056-82-9
• MDL Number: MFCD09965894
• PubChem SID: 160987182
• PubChem CID: 26076423

CALCULATED PROPERTIES

• Acid pKa: 8.5288
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5194842
• LogD (pH = 7.4): 1.4916688
• Log P: 1.5222768
• Molar Refractivity: 41.7259 cm^3
• Polarizability: 16.497915 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H5ClN2O

DETAILS

Sigma Aldrich - ADE000991

Other Notes
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