2-chloro-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one hydrochloride

• ChemBase ID: 259853
• Molecular Formular: C9H8Cl2N2O
• Molecular Mass: 231.07862
• Monoisotopic Mass: 230.00136825
• SMILES: c1(c[nH]c2c1cccn2)C(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)c1c[nH]c2c1cccn2.Cl
• InChI: InChI=1S/C9H7ClN2O.ClH/c10-4-8(13)7-5-12-9-6(7)2-1-3-11-9;/h1-3,5H,4H2,(H,11,12);1H
• InChIKey: MCTOLNGQPWOFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethanone hydrochloride
• Synonyms: 2-chloro-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD12197050
• PubChem SID: 164315763
• PubChem CID: 45791459

CALCULATED PROPERTIES

• Acid pKa: 12.558305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3095554
• LogD (pH = 7.4): 1.3166937
• Log P: 1.3167888
• Molar Refractivity: 50.0962 cm^3
• Polarizability: 19.547182 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.086

Product Information

• Purity: 95%