4-(4-methylpiperazine-1-carbonyl)phenol hydrochloride

• ChemBase ID: 270357
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(N1CCN(CC1)C)c1ccc(cc1)O.Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(cc1)O.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-13-6-8-14(9-7-13)12(16)10-2-4-11(15)5-3-10;/h2-5,15H,6-9H2,1H3;1H
• InChIKey: DGTWBLJYWXWBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazine-1-carbonyl)phenol hydrochloride
• IUPAC Traditional name: 4-(4-methylpiperazine-1-carbonyl)phenol hydrochloride
• Synonyms: 4-[(4-methylpiperazin-1-yl)carbonyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD06655992
• PubChem SID: 164326267
• PubChem CID: 50988499

CALCULATED PROPERTIES

• Acid pKa: 8.471337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56663203
• LogD (pH = 7.4): 0.6676686
• Log P: 0.6560508
• Molar Refractivity: 62.9608 cm^3
• Polarizability: 23.770254 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 1.207

Product Information

• Purity: 95%