phenyl piperazine-1-carboxylate hydrochloride

• ChemBase ID: 260770
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(N1CCNCC1)Oc1ccccc1.Cl
• Canonical SMILES: O=C(N1CCNCC1)Oc1ccccc1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-11(13-8-6-12-7-9-13)15-10-4-2-1-3-5-10;/h1-5,12H,6-9H2;1H
• InChIKey: UEMQSCZHCXPZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl piperazine-1-carboxylate hydrochloride
• IUPAC Traditional name: phenyl piperazine-1-carboxylate hydrochloride
• Synonyms: phenyl piperazine-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD12197236
• PubChem SID: 164316680
• PubChem CID: 45791627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1100872
• LogD (pH = 7.4): 0.60276455
• Log P: 1.158385
• Molar Refractivity: 56.4159 cm^3
• Polarizability: 22.213345 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.332

Product Information

• Purity: 95%