(4-benzylpiperazin-2-yl)methanol

• ChemBase ID: 77096
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(CCNC(C1)CO)Cc1ccccc1
• Canonical SMILES: OCC1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H18N2O/c15-10-12-9-14(7-6-13-12)8-11-4-2-1-3-5-11/h1-5,12-13,15H,6-10H2
• InChIKey: PJMFGDYBTJEEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-benzylpiperazin-2-yl)methanol
• IUPAC Traditional name: (4-benzylpiperazin-2-yl)methanol
• Synonyms: (4-Benzylpiperazin-2-yl)methanol; (4-Benzylpiperazin-2-yl)methanol; 4-Benzyl-2-(hydroxymethyl)piperazine; 2-Piperazinemethanol, 4-(phenylmethyl)-

Database IDs

• CAS Number: 85817-34-1
• MDL Number: MFCD03001699
• PubChem SID: 162041970
• PubChem CID: 2756656

CALCULATED PROPERTIES

• Acid pKa: 15.079423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3368478
• LogD (pH = 7.4): -0.7933109
• Log P: 0.7483793
• Molar Refractivity: 61.3186 cm^3
• Polarizability: 24.331333 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%