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

• ChemBase ID: 65675
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: c1(c(nc2c(c1)cc[nH]2)CCCO)Cl
• Canonical SMILES: OCCCc1nc2[nH]ccc2cc1Cl
• InChI: InChI=1S/C10H11ClN2O/c11-8-6-7-3-4-12-10(7)13-9(8)2-1-5-14/h3-4,6,14H,1-2,5H2,(H,12,13)
• InChIKey: LPKSWWIWQJWZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487080
• PubChem SID: 162031414
• PubChem CID: 71299152

CALCULATED PROPERTIES

• Acid pKa: 15.178678
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6638916
• LogD (pH = 7.4): 1.6656162
• Log P: 1.6656382
• Molar Refractivity: 55.4931 cm^3
• Polarizability: 21.913158 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false