4-hydroxypiperidine-4-carbonitrile hydrochloride

• ChemBase ID: 286404
• Molecular Formular: C6H11ClN2O
• Molecular Mass: 162.61734
• Monoisotopic Mass: 162.05599066
• SMILES: N#CC1(CCNCC1)O.Cl
• Canonical SMILES: N#CC1(O)CCNCC1.Cl
• InChI: InChI=1S/C6H10N2O.ClH/c7-5-6(9)1-3-8-4-2-6;/h8-9H,1-4H2;1H
• InChIKey: ORFNTSJXZMIFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypiperidine-4-carbonitrile hydrochloride
• IUPAC Traditional name: 4-hydroxypiperidine-4-carbonitrile hydrochloride
• Synonyms: 4-hydroxypiperidine-4-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD21602802
• PubChem SID: 180671935
• PubChem CID: 73994865

CALCULATED PROPERTIES

• Acid pKa: 12.146312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0129185
• LogD (pH = 7.4): -2.3960853
• Log P: -1.1107396
• Molar Refractivity: 33.5214 cm^3
• Polarizability: 13.057659 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -1.647

Product Information

• Purity: 95%