1-(naphthalene-1-carbonyl)piperazine hydrochloride

• ChemBase ID: 254751
• Molecular Formular: C15H17ClN2O
• Molecular Mass: 276.76128
• Monoisotopic Mass: 276.10294085
• SMILES: C(=O)(c1c2c(ccc1)cccc2)N1CCNCC1.Cl
• Canonical SMILES: O=C(c1cccc2c1cccc2)N1CCNCC1.Cl
• InChI: InChI=1S/C15H16N2O.ClH/c18-15(17-10-8-16-9-11-17)14-7-3-5-12-4-1-2-6-13(12)14;/h1-7,16H,8-11H2;1H
• InChIKey: SWEQIBJRZMRXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalene-1-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(naphthalene-1-carbonyl)piperazine hydrochloride
• Synonyms: 1-(1-naphthoyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD09863366
• PubChem SID: 164310661
• PubChem CID: 43810501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5492245
• LogD (pH = 7.4): 1.1646657
• Log P: 1.7247866
• Molar Refractivity: 72.1354 cm^3
• Polarizability: 28.879011 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.932

Product Information

• Purity: 95%