N-[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide

• ChemBase ID: 3997
• Molecular Formular: C11H14Cl2N2O3
• Molecular Mass: 293.14646
• Monoisotopic Mass: 292.03814768
• SMILES: C(Cl)(Cl)C(=O)N[C@H](CO)[C@H](O)c1ccc(N)cc1
• Canonical SMILES: OC[C@H]([C@@H](c1ccc(cc1)N)O)NC(=O)C(Cl)Cl
• InChI: InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1
• InChIKey: BFLNGKUCFYKCFZ-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide
• IUPAC Traditional name: N-[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide
• Synonyms: Alpha-N-Dichloroacetyl-P-Aminophenylserinol

Database IDs

• PubChem SID: 46504616; 160967432
• PubChem CID: 445896

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.234499
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.09718344
• LogD (pH = 7.4): 0.05750511
• Log P: 0.10979334
• Molar Refractivity: 70.5764 cm^3
• Polarizability: 26.93622 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.46
• LOG S: -1.77
• Solubility (Water): 4.97e+00 g/l

DETAILS

DrugBank - DB04411

Drug information: experimental