1-propylpiperidin-3-one hydrate hydrochloride

• ChemBase ID: 55519
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: C1CN(CC(=O)C1)CCC.Cl.O
• Canonical SMILES: CCCN1CCCC(=O)C1.O.Cl
• InChI: InChI=1S/C8H15NO.ClH.H2O/c1-2-5-9-6-3-4-8(10)7-9;;/h2-7H2,1H3;1H;1H2
• InChIKey: QPCAPXVWUZKFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propylpiperidin-3-one hydrate hydrochloride
• IUPAC Traditional name: 1-propylpiperidin-3-one hydrate hydrochloride
• Synonyms: 1-Propylpiperidin-3-one hydrochloride hydrate

Database IDs

• MDL Number: MFCD02258856
• PubChem SID: 162060282
• PubChem CID: 24721480

CALCULATED PROPERTIES

• Acid pKa: 18.63239
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.13687049
• LogD (pH = 7.4): 1.0221367
• Log P: 1.1041116
• Molar Refractivity: 41.7917 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false