{4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl}methanol

• ChemBase ID: 23863
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: c1(cnc2c(c1Cl)cc[nH]2)CO
• Canonical SMILES: OCc1cnc2c(c1Cl)cc[nH]2
• InChI: InChI=1S/C8H7ClN2O/c9-7-5(4-12)3-11-8-6(7)1-2-10-8/h1-3,12H,4H2,(H,10,11)
• InChIKey: XRAYGQBBYROBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl}methanol
• IUPAC Traditional name: {4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl}methanol
• Synonyms: (4-Chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanol; (4-Chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanol

Database IDs

• CAS Number: 1015610-07-7
• MDL Number: MFCD09965880
• PubChem SID: 160987170
• PubChem CID: 24229275

CALCULATED PROPERTIES

• Acid pKa: 14.191863
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0574971
• LogD (pH = 7.4): 1.0584798
• Log P: 1.0584923
• Molar Refractivity: 46.5609 cm^3
• Polarizability: 18.32766 Å^3
• Polar Surface Area: 48.91 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): C8H7ClN2O

DETAILS

Sigma Aldrich - ADE000977

Other Notes
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