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

• ChemBase ID: 23874
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c1(cnc2c(c1O)cc[nH]2)Cl
• Canonical SMILES: Clc1cnc2c(c1O)cc[nH]2
• InChI: InChI=1S/C7H5ClN2O/c8-5-3-10-7-4(6(5)11)1-2-9-7/h1-3H,(H2,9,10,11)
• InChIKey: FFIXDFLRBZWVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015610-47-5
• MDL Number: MFCD09965893
• PubChem SID: 160987181
• PubChem CID: 24229281

CALCULATED PROPERTIES

• Acid pKa: 8.88536
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5220938
• LogD (pH = 7.4): 1.508574
• Log P: 1.5222768
• Molar Refractivity: 41.7259 cm^3
• Polarizability: 16.492449 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 - ADE000990

Other Notes
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