hydrogen 2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid chloride

• ChemBase ID: 288211
• Molecular Formular: C32H39ClNO4-
• Molecular Mass: 537.10936
• Monoisotopic Mass: 536.25676141
• SMILES: c1c(C(O)(C2CCN(CC2)CCCC(O)c2ccc(C(C)(C)C(=O)O)cc2)c2ccccc2)cccc1.[Cl-]
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C.[Cl-]
• InChI: InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H/p-1
• InChIKey: RRJFVPUCXDGFJB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid chloride
• IUPAC Traditional name: hydrogen fexofenadine chloride
• Synonyms: 2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid hydrochloride

Database IDs

• CAS Number: 153439-40-8
• MDL Number: MFCD00865710
• PubChem SID: 180673742
• PubChem CID: 45108248

CALCULATED PROPERTIES

• Acid pKa: 4.040438
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9300497
• LogD (pH = 7.4): 2.9334483
• Log P: 2.938501
• Molar Refractivity: 147.9846 cm^3
• Polarizability: 57.84285 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%