octahydrocyclopenta[c]pyrrol-5-one hydrochloride

• ChemBase ID: 293350
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: O=C1CC2C(C1)CNC2.Cl
• Canonical SMILES: O=C1CC2C(C1)CNC2.Cl
• InChI: InChI=1S/C7H11NO.ClH/c9-7-1-5-3-8-4-6(5)2-7;/h5-6,8H,1-4H2;1H
• InChIKey: VXGNCPOILAXTAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydrocyclopenta[c]pyrrol-5-one hydrochloride
• IUPAC Traditional name: hexahydro-1H-cyclopenta[c]pyrrol-5-one hydrochloride
• Synonyms: Hexahydrocyclopenta[c]pyrrol-5(1H)-one hydrochloride

Database IDs

• CAS Number: 1263378-05-7
• PubChem SID: 180678881
• PubChem CID: 71721443

CALCULATED PROPERTIES

• Acid pKa: 18.819473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4960392
• LogD (pH = 7.4): -3.3925555
• Log P: -0.25551033
• Molar Refractivity: 34.6178 cm^3
• Polarizability: 13.764601 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%