4-methyl-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase ID: 51270
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c12[nH]c(=O)cc(c1CCC2)C
• Canonical SMILES: Cc1cc(=O)[nH]c2c1CCC2
• InChI: InChI=1S/C9H11NO/c1-6-5-9(11)10-8-4-2-3-7(6)8/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: HFLWTMZFPBSEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC Traditional name: 4-methyl-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• Synonyms: 4-methyl-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one; 4-Methyl-1,5,6,7-tetrahydro-2H-cyclopenta[b]-pyridin-2-one

Database IDs

• CAS Number: 20594-30-3
• MDL Number: MFCD16140309
• PubChem SID: 162056033
• PubChem CID: 289262

CALCULATED PROPERTIES

• Acid pKa: 12.045973
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.76445353
• LogD (pH = 7.4): 0.76444495
• Log P: 0.76445365
• Molar Refractivity: 45.1502 cm^3
• Polarizability: 16.572922 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246 °C; 244-246°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%