1-methyl-octahydro-1H-imidazolidino[4,5-c]pyridin-2-one hydrochloride

• ChemBase ID: 278946
• Molecular Formular: C7H14ClN3O
• Molecular Mass: 191.65856
• Monoisotopic Mass: 191.08253976
• SMILES: C1(=O)N(C2C(N1)CNCC2)C.Cl
• Canonical SMILES: O=C1NC2C(N1C)CCNC2.Cl
• InChI: InChI=1S/C7H13N3O.ClH/c1-10-6-2-3-8-4-5(6)9-7(10)11;/h5-6,8H,2-4H2,1H3,(H,9,11);1H
• InChIKey: WGYIFNDVOHVSLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-octahydro-1H-imidazolidino[4,5-c]pyridin-2-one hydrochloride
• IUPAC Traditional name: 1-methyl-hexahydro-3H-imidazolidino[4,5-c]pyridin-2-one hydrochloride
• Synonyms: 1-methyl-octahydro-1H-imidazolidino[4,5-c]pyridin-2-one hydrochloride

Database IDs

• MDL Number: MFCD20233558
• PubChem SID: 164334856
• PubChem CID: 54595052

CALCULATED PROPERTIES

• Acid pKa: 14.058746
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.3746753
• LogD (pH = 7.4): -3.191224
• Log P: -1.2207651
• Molar Refractivity: 40.8249 cm^3
• Polarizability: 16.060629 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -1.197

Product Information

• Purity: 95%