4-chloro-1,1-dimethyl-1H,3H-furo[3,4-c]pyridin-3-one

• ChemBase ID: 266151
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: C1(=O)c2c(C(O1)(C)C)ccnc2Cl
• Canonical SMILES: O=C1OC(c2c1c(Cl)ncc2)(C)C
• InChI: InChI=1S/C9H8ClNO2/c1-9(2)5-3-4-11-7(10)6(5)8(12)13-9/h3-4H,1-2H3
• InChIKey: SYUCKMHGOHWLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,1-dimethyl-1H,3H-furo[3,4-c]pyridin-3-one
• IUPAC Traditional name: 4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one
• Synonyms: 4-chloro-1,1-dimethyl-1H,3H-furo[3,4-c]pyridin-3-one

Database IDs

• MDL Number: MFCD16040003
• PubChem SID: 164322061
• PubChem CID: 12163147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8316507
• LogD (pH = 7.4): 1.8316512
• Log P: 1.8316512
• Molar Refractivity: 49.4041 cm^3
• Polarizability: 18.809706 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.233

Product Information

• Purity: 95%