1-(2-isocyanatophenyl)piperidine

• ChemBase ID: 101124
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N1(c2c(N=C=O)cccc2)CCCCC1
• Canonical SMILES: O=C=Nc1ccccc1N1CCCCC1
• InChI: InChI=1S/C12H14N2O/c15-10-13-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2
• InChIKey: KYBLFIQZSMHBII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isocyanatophenyl)piperidine
• IUPAC Traditional name: 1-(2-isocyanatophenyl)piperidine
• Synonyms: 1-(2-isocyanatophenyl)piperidine

Database IDs

• CAS Number: 892501-88-1
• MDL Number: MFCD08690238
• PubChem SID: 162088517
• PubChem CID: 18525710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8411596
• LogD (pH = 7.4): 2.8412108
• Log P: 2.8412116
• Molar Refractivity: 61.7006 cm^3
• Polarizability: 22.251884 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%