1-(2-amino-5-chlorophenyl)-1-phenylethan-1-ol

• ChemBase ID: 164033
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1cccc(c1)C(c1cc(ccc1N)Cl)(O)C
• Canonical SMILES: Clc1ccc(c(c1)C(c1ccccc1)(O)C)N
• InChI: InChI=1S/C14H14ClNO/c1-14(17,10-5-3-2-4-6-10)12-9-11(15)7-8-13(12)16/h2-9,17H,16H2,1H3
• InChIKey: SIGGISMALGOPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-chlorophenyl)-1-phenylethan-1-ol
• IUPAC Traditional name: 1-(2-amino-5-chlorophenyl)-1-phenylethanol
• Synonyms: 1-(2-Amino-5-chlorophenyl)-1-phenylethanol; 2-Amino-5-chloro-α-methyl-benzhydrol; 2-Amino-5-chloro-α-methyl-α-phenyl-benzenemethanol; 1-(5-Chloro-2-aminophenyl)-1-phenylethanol

Database IDs

• CAS Number: 3158-98-3
• PubChem SID: 162258168
• PubChem CID: 102944

CALCULATED PROPERTIES

• Acid pKa: 13.504064
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9065459
• LogD (pH = 7.4): 2.9071045
• Log P: 2.9071121
• Molar Refractivity: 71.5011 cm^3
• Polarizability: 27.2024 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Diethyl Ether
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - C364280

Etifoxine intermediate.