3-(piperazine-1-carbonyl)phenol hydrochloride

• ChemBase ID: 267711
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(N1CCNCC1)c1cc(O)ccc1.Cl
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-10-3-1-2-9(8-10)11(15)13-6-4-12-5-7-13;/h1-3,8,12,14H,4-7H2;1H
• InChIKey: SZDTYXXSKORDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazine-1-carbonyl)phenol hydrochloride
• IUPAC Traditional name: 3-(piperazine-1-carbonyl)phenol hydrochloride
• Synonyms: 3-[(piperazin-1-yl)carbonyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD14583064
• PubChem SID: 164323621
• PubChem CID: 47003089

CALCULATED PROPERTIES

• Acid pKa: 8.859633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8395934
• LogD (pH = 7.4): -0.14133021
• Log P: 0.1533278
• Molar Refractivity: 57.6661 cm^3
• Polarizability: 21.932442 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%