4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile

• ChemBase ID: 54768
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C1(CN(C(CC1(O)C#N)C)C)C
• Canonical SMILES: N#CC1(O)CC(C)N(CC1C)C
• InChI: InChI=1S/C9H16N2O/c1-7-5-11(3)8(2)4-9(7,12)6-10/h7-8,12H,4-5H2,1-3H3
• InChIKey: JYZKVJLQFGCECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile
• IUPAC Traditional name: 4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile
• Synonyms: 4-Hydroxy-1,2,5-trimethyl-4-piperidinecarbonitrile

Database IDs

• CAS Number: 51871-79-5
• MDL Number: MFCD00459826
• PubChem SID: 162059531
• PubChem CID: 592666

CALCULATED PROPERTIES

• Acid pKa: 11.949277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5050826
• LogD (pH = 7.4): -0.7314303
• Log P: 0.16820696
• Molar Refractivity: 47.6513 cm^3
• Polarizability: 18.567053 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false