piperidin-2-imine

• ChemBase ID: 171567
• Molecular Formular: C5H10N2
• Molecular Mass: 98.1463
• Monoisotopic Mass: 98.08439833
• SMILES: C1CNC(=N)CC1
• Canonical SMILES: N=C1CCCCN1
• InChI: InChI=1S/C5H10N2/c6-5-3-1-2-4-7-5/h1-4H2,(H2,6,7)
• InChIKey: DHGUMNJVFYRSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-2-imine
• IUPAC Traditional name: piperidin-2-imine
• Synonyms: 2-Iminopiperidine, Hydrochloride; piperidin-2-imine

Database IDs

• CAS Number: 41419-55-0
• MDL Number: MFCD08669835
• PubChem SID: 164227477
• PubChem CID: 85237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.426731
• LogD (pH = 7.4): -2.4262009
• Log P: -0.01127912
• Molar Refractivity: 39.3309 cm^3
• Polarizability: 11.0722275 Å^3
• Polar Surface Area: 35.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 150-152°C
• Hydrophobicity(logP): 0.286

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - I435000

A potent inhibitor of NOS isoforms.