4-{[(2,4-dichlorophenyl)amino]methyl}piperidin-4-ol

• ChemBase ID: 61746
• Molecular Formular: C12H16Cl2N2O
• Molecular Mass: 275.17424
• Monoisotopic Mass: 274.0639685
• SMILES: c1(cc(ccc1NCC1(CCNCC1)O)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)NCC1(O)CCNCC1
• InChI: InChI=1S/C12H16Cl2N2O/c13-9-1-2-11(10(14)7-9)16-8-12(17)3-5-15-6-4-12/h1-2,7,15-17H,3-6,8H2
• InChIKey: BQHORDCKIUYVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,4-dichlorophenyl)amino]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-{[(2,4-dichlorophenyl)amino]methyl}piperidin-4-ol
• Synonyms: 4-{[(2,4-dichlorophenyl)amino]methyl}piperidin-4-ol; 4-{[(2,4-Dichlorophenyl)amino]methyl}-piperidin-4-ol

Database IDs

• MDL Number: MFCD20444435
• PubChem SID: 162027487
• PubChem CID: 56773889

CALCULATED PROPERTIES

• Acid pKa: 14.326118
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6668088
• LogD (pH = 7.4): -0.7303801
• Log P: 1.5315381
• Molar Refractivity: 72.1997 cm^3
• Polarizability: 27.691704 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225 °C; 223-225°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%