5-amino-2-(4-hydroxypiperidin-1-yl)benzonitrile

• ChemBase ID: 283197
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(c(N2CCC(CC2)O)ccc(c1)N)C#N
• Canonical SMILES: N#Cc1cc(N)ccc1N1CCC(CC1)O
• InChI: InChI=1S/C12H15N3O/c13-8-9-7-10(14)1-2-12(9)15-5-3-11(16)4-6-15/h1-2,7,11,16H,3-6,14H2
• InChIKey: VXSRJNOLMKZWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(4-hydroxypiperidin-1-yl)benzonitrile
• IUPAC Traditional name: 5-amino-2-(4-hydroxypiperidin-1-yl)benzonitrile
• Synonyms: 5-amino-2-(4-hydroxypiperidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD14617263
• PubChem SID: 180668728
• PubChem CID: 21942313

CALCULATED PROPERTIES

• Acid pKa: 15.17786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38906106
• LogD (pH = 7.4): 0.42602706
• Log P: 0.4265195
• Molar Refractivity: 64.6329 cm^3
• Polarizability: 23.536737 Å^3
• Polar Surface Area: 73.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.132

Product Information

• Purity: 95%