3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 281686
• Molecular Formular: C6H8F3N3OS
• Molecular Mass: 227.2074296
• Monoisotopic Mass: 227.03401755
• SMILES: c1(C(C(F)(F)F)(O)CN)sc(nc1)N
• Canonical SMILES: NCC(C(F)(F)F)(c1cnc(s1)N)O
• InChI: InChI=1S/C6H8F3N3OS/c7-6(8,9)5(13,2-10)3-1-12-4(11)14-3/h1,13H,2,10H2,(H2,11,12)
• InChIKey: JMMQXMOHKLQRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol
• Synonyms: 3-amino-2-(2-amino-1,3-thiazol-5-yl)-1,1,1-trifluoropropan-2-ol

Database IDs

• MDL Number: MFCD14705900
• PubChem SID: 180667217
• PubChem CID: 47003444

CALCULATED PROPERTIES

• Acid pKa: 8.322039
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8353899
• LogD (pH = 7.4): -1.3431109
• Log P: -0.4847498
• Molar Refractivity: 44.9998 cm^3
• Polarizability: 16.627779 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.515

Product Information

• Purity: 95%