5-hydrazinyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylic acid

• ChemBase ID: 95768
• Molecular Formular: C9H6F3N3O2S
• Molecular Mass: 277.2230496
• Monoisotopic Mass: 277.01328211
• SMILES: s1cc(c2c1c(cc(n2)NN)C(F)(F)F)C(=O)O
• Canonical SMILES: NNc1cc(c2c(n1)c(cs2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H6F3N3O2S/c10-9(11,12)4-1-5(15-13)14-6-3(8(16)17)2-18-7(4)6/h1-2H,13H2,(H,14,15)(H,16,17)
• InChIKey: CDEMRHCOWOEGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydrazinyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-hydrazinyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylic acid
• Synonyms: 5-hydrazino-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01312376
• PubChem SID: 162082417
• PubChem CID: 2780359

CALCULATED PROPERTIES

• Acid pKa: 3.5017154
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.58863133
• LogD (pH = 7.4): -0.78823435
• Log P: 1.1123012
• Molar Refractivity: 60.1193 cm^3
• Polarizability: 21.880812 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true