2-hydroxybutanedioic acid; [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine

• ChemBase ID: 44077
• Molecular Formular: C15H17F6NO5
• Molecular Mass: 405.2895992
• Monoisotopic Mass: 405.10109197
• SMILES: C(c1cc(C(F)(F)F)cc(c1)[C@H](NC)C)(F)(F)F.C(C(=O)O)C(C(=O)O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)O.CN[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C11H11F6N.C4H6O5/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;5-2(4(8)9)1-3(6)7/h3-6,18H,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t6-;/m1./s1
• InChIKey: HBPYTBKIFYFGLU-FYZOBXCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybutanedioic acid; [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine
• IUPAC Traditional name: [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine; malic acid
• Synonyms: 2-Hydroxybutanedioic acid - (1R)-1-[3,5-bis(triflu oromethyl)phenyl]-N-methylethanamine (1:1); 2-hydroxybutanedioic acid - (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine (1:1)

Database IDs

• MDL Number: MFCD12827818
• PubChem SID: 162048840
• PubChem CID: 45588341

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5471956
• LogD (pH = 7.4): 1.7191277
• Log P: 3.7038667
• Molar Refractivity: 55.6722 cm^3
• Polarizability: 19.90798 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%