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

• ChemBase ID: 245629
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(c[nH]c2c1cccn2)C(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)c1c[nH]c2c1cccn2)Cl
• InChI: InChI=1S/C10H9ClN2O/c1-6(11)9(14)8-5-13-10-7(8)3-2-4-12-10/h2-6H,1H3,(H,12,13)
• InChIKey: GIIPPRSBUWRMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11189414
• PubChem SID: 164301539
• PubChem CID: 43119548

CALCULATED PROPERTIES

• Acid pKa: 12.5273905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8784047
• LogD (pH = 7.4): 1.8854588
• Log P: 1.885553
• Molar Refractivity: 54.5901 cm^3
• Polarizability: 21.384176 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.615

Product Information

• Purity: 95%