[1-(2-amino-4-chlorophenyl)piperidin-4-yl]methanol

• ChemBase ID: 239274
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(c2c(cc(cc2)Cl)N)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cc1N)Cl
• InChI: InChI=1S/C12H17ClN2O/c13-10-1-2-12(11(14)7-10)15-5-3-9(8-16)4-6-15/h1-2,7,9,16H,3-6,8,14H2
• InChIKey: RKBDEYDDNCNVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-amino-4-chlorophenyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(2-amino-4-chlorophenyl)piperidin-4-yl]methanol
• Synonyms: [1-(2-amino-4-chlorophenyl)piperidin-4-yl]methanol

Database IDs

• MDL Number: MFCD11133017
• PubChem SID: 164295184
• PubChem CID: 43133157

CALCULATED PROPERTIES

• Acid pKa: 15.467152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6003512
• LogD (pH = 7.4): 1.6346139
• Log P: 1.6350688
• Molar Refractivity: 68.5341 cm^3
• Polarizability: 25.408382 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%