2-[(1R)-1-aminoethyl]-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4H-chromen-4-one; bis(trifluoroacetic acid)

• ChemBase ID: 208268
• Molecular Formular: C21H20F6N2O7S
• Molecular Mass: 558.4481192
• Monoisotopic Mass: 558.08954131
• SMILES: c1(c2nc(cs2)C)c(oc2c(c1=O)cc(c(c2)O)CC)[C@H](N)C.C(C(=O)O)(F)(F)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)[C@H](N)C
• InChI: InChI=1S/C17H18N2O3S.2C2HF3O2/c1-4-10-5-11-13(6-12(10)20)22-16(9(3)18)14(15(11)21)17-19-8(2)7-23-17;2*3-2(4,5)1(6)7/h5-7,9,20H,4,18H2,1-3H3;2*(H,6,7)/t9-;;/m1../s1
• InChIKey: WTPYHYDXGGEEEU-KLQYNRQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R)-1-aminoethyl]-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4H-chromen-4-one; bis(trifluoroacetic acid)
• IUPAC Traditional name: 2-[(1R)-1-aminoethyl]-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one; bis(trifluoroacetic acid)

Database IDs

• PubChem SID: 164264178
• PubChem CID: 52994051

CALCULATED PROPERTIES

• Acid pKa: 6.6730638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5927086
• LogD (pH = 7.4): 1.6581355
• Log P: 1.65105
• Molar Refractivity: 90.0795 cm^3
• Polarizability: 34.247932 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 CF3COOH
• Classification: Rare Derivatives of Natural Compounds