{5-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}methanol

• ChemBase ID: 65687
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: c1(c(nc2c(c1)cc[nH]2)CO)Cl
• Canonical SMILES: OCc1nc2[nH]ccc2cc1Cl
• InChI: InChI=1S/C8H7ClN2O/c9-6-3-5-1-2-10-8(5)11-7(6)4-12/h1-3,12H,4H2,(H,10,11)
• InChIKey: ISMNLDDZXUQNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}methanol
• IUPAC Traditional name: {5-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}methanol
• Synonyms: (5-Chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)methanol

Database IDs

• MDL Number: MFCD20487114
• PubChem SID: 162031426
• PubChem CID: 71299162

CALCULATED PROPERTIES

• Acid pKa: 14.020435
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.139789
• LogD (pH = 7.4): 1.139962
• Log P: 1.1399642
• Molar Refractivity: 46.0387 cm^3
• Polarizability: 18.320192 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