1-(4-isocyanatophenyl)piperidine

• ChemBase ID: 92607
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N1(c2ccc(cc2)N=C=O)CCCCC1
• Canonical SMILES: O=C=Nc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C12H14N2O/c15-10-13-11-4-6-12(7-5-11)14-8-2-1-3-9-14/h4-7H,1-3,8-9H2
• InChIKey: LBAPMUBLHSYEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isocyanatophenyl)piperidine
• IUPAC Traditional name: 1-(4-isocyanatophenyl)piperidine
• Synonyms: 1-(4-Isocyanatophenyl)piperidine; 4-(Piperidin-1-yl)phenyl isocyanate 97%

Database IDs

• CAS Number: 879896-41-0
• MDL Number: MFCD08435853
• PubChem SID: 162079305
• PubChem CID: 11790269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8238475
• LogD (pH = 7.4): 2.8409884
• Log P: 2.8412116
• Molar Refractivity: 61.7006 cm^3
• Polarizability: 22.249367 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive/Lachrymatory/Moisture Sensitive