3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propane-1,2-diol

• ChemBase ID: 71400
• Molecular Formular: C9H10ClF3N2O2
• Molecular Mass: 270.6361096
• Monoisotopic Mass: 270.03828991
• SMILES: C(c1cc(c(nc1)NCC(O)CO)Cl)(F)(F)F
• Canonical SMILES: OCC(CNc1ncc(cc1Cl)C(F)(F)F)O
• InChI: InChI=1S/C9H10ClF3N2O2/c10-7-1-5(9(11,12)13)2-14-8(7)15-3-6(17)4-16/h1-2,6,16-17H,3-4H2,(H,14,15)
• InChIKey: FFLKJPMJZVVNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propane-1,2-diol
• IUPAC Traditional name: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propane-1,2-diol
• Synonyms: 3-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propane-1,2-diol

Database IDs

• MDL Number: MFCD22383956
• PubChem SID: 162036990
• PubChem CID: 66175652

CALCULATED PROPERTIES

• Acid pKa: 13.991493
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9775683
• LogD (pH = 7.4): 0.98418015
• Log P: 0.98426527
• Molar Refractivity: 57.4417 cm^3
• Polarizability: 20.721159 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%