(2S)-2-(bromomethyl)-8-(4-chlorophenoxy)-2-hydroxyoctanoic acid

• ChemBase ID: 162967
• Molecular Formular: C15H20BrClO4
• Molecular Mass: 379.6739
• Monoisotopic Mass: 378.0233488
• SMILES: c1c(ccc(c1)OCCCCCC[C@](O)(C(=O)O)CBr)Cl
• Canonical SMILES: BrC[C@@](C(=O)O)(CCCCCCOc1ccc(cc1)Cl)O
• InChI: InChI=1S/C15H20BrClO4/c16-11-15(20,14(18)19)9-3-1-2-4-10-21-13-7-5-12(17)6-8-13/h5-8,20H,1-4,9-11H2,(H,18,19)/t15-/m1/s1
• InChIKey: DWOYOYYLEZEUMR-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(bromomethyl)-8-(4-chlorophenoxy)-2-hydroxyoctanoic acid
• IUPAC Traditional name: (2S)-2-(bromomethyl)-8-(4-chlorophenoxy)-2-hydroxyoctanoic acid
• Synonyms: (2S)-2-(Bromomethyl)-8-(4-chlorophenoxy)-2-hydroxy-octanoic Acid; (S)-2-Bromomethyl-2-hydroxy-8-(4-chlorophenoxy)octanoic Acid

Database IDs

• CAS Number: 467235-27-4
• PubChem SID: 162257102
• PubChem CID: 29974996

CALCULATED PROPERTIES

• Acid pKa: 3.1122584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.89717
• LogD (pH = 7.4): 0.79678035
• Log P: 4.2564282
• Molar Refractivity: 85.0527 cm^3
• Polarizability: 33.413918 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B685375

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