1-(3-methoxy-4-methylbenzoyl)piperazine hydrochloride

• ChemBase ID: 259624
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C(=O)(N1CCNCC1)c1cc(c(cc1)C)OC.Cl
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-10-3-4-11(9-12(10)17-2)13(16)15-7-5-14-6-8-15;/h3-4,9,14H,5-8H2,1-2H3;1H
• InChIKey: UQHCSGBZLZNPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-methylbenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3-methoxy-4-methylbenzoyl)piperazine hydrochloride
• Synonyms: 1-[(3-methoxy-4-methylphenyl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD12197015
• PubChem SID: 164315534
• PubChem CID: 42933713

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1829513
• LogD (pH = 7.4): 0.5309389
• Log P: 1.09106
• Molar Refractivity: 67.1896 cm^3
• Polarizability: 25.60603 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%