1-methyl-3-(piperidin-4-yl)imidazolidin-2-one hydrochloride

• ChemBase ID: 284006
• Molecular Formular: C9H18ClN3O
• Molecular Mass: 219.71172
• Monoisotopic Mass: 219.11383989
• SMILES: C1(=O)N(CCN1C)C1CCNCC1.Cl
• Canonical SMILES: O=C1N(C)CCN1C1CCNCC1.Cl
• InChI: InChI=1S/C9H17N3O.ClH/c1-11-6-7-12(9(11)13)8-2-4-10-5-3-8;/h8,10H,2-7H2,1H3;1H
• InChIKey: KZPGWHGIDXESLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(piperidin-4-yl)imidazolidin-2-one hydrochloride
• IUPAC Traditional name: 1-methyl-3-(piperidin-4-yl)imidazolidin-2-one hydrochloride
• Synonyms: 1-methyl-3-(piperidin-4-yl)imidazolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD20502046
• PubChem SID: 180669537
• PubChem CID: 54595832

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.5321095
• Log P: -0.9968963
• Molar Refractivity: 50.9168 cm^3
• Polarizability: 19.729588 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.2170577

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.708

Product Information

• Purity: 95%