1-(4-isocyanatophenyl)-4-methylpiperazine

• ChemBase ID: 101121
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: N1(c2ccc(N=C=O)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)N=C=O
• InChI: InChI=1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-4-2-11(3-5-12)13-10-16/h2-5H,6-9H2,1H3
• InChIKey: HUJDWVCICJKNQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isocyanatophenyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(4-isocyanatophenyl)-4-methylpiperazine
• Synonyms: 1-(4-isocyanatophenyl)-4-methylpiperazine

Database IDs

• CAS Number: 879896-39-6
• MDL Number: MFCD08690237
• PubChem SID: 162088879
• PubChem CID: 18525709

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29065585
• LogD (pH = 7.4): 1.6808147
• Log P: 1.8379649
• Molar Refractivity: 65.6087 cm^3
• Polarizability: 23.776697 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%