2-[(dimethylamino)methyl]cyclopentan-1-one hydrochloride

• ChemBase ID: 284699
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: C1(C(=O)CCC1)CN(C)C.Cl
• Canonical SMILES: CN(CC1CCCC1=O)C.Cl
• InChI: InChI=1S/C8H15NO.ClH/c1-9(2)6-7-4-3-5-8(7)10;/h7H,3-6H2,1-2H3;1H
• InChIKey: UYEYOIARTNJQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]cyclopentan-1-one hydrochloride
• IUPAC Traditional name: 2-[(dimethylamino)methyl]cyclopentan-1-one hydrochloride
• Synonyms: 2-[(dimethylamino)methyl]cyclopentan-1-one hydrochloride

Database IDs

• MDL Number: MFCD00225117
• PubChem SID: 180670230
• PubChem CID: 360084

CALCULATED PROPERTIES

• Acid pKa: 19.06577
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.076133
• LogD (pH = 7.4): -0.40269142
• Log P: 1.0145873
• Molar Refractivity: 41.7224 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.588

Product Information

• Purity: 95%