2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbohydrazide

• ChemBase ID: 40709
• Molecular Formular: C10H9FN4OS
• Molecular Mass: 252.2680632
• Monoisotopic Mass: 252.04811015
• SMILES: c1(c(sc(n1)N)c1cc(F)ccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1nc(sc1c1cccc(c1)F)N
• InChI: InChI=1S/C10H9FN4OS/c11-6-3-1-2-5(4-6)8-7(9(16)15-13)14-10(12)17-8/h1-4H,13H2,(H2,12,14)(H,15,16)
• InChIKey: RQBYOWUHPVOMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbohydrazide
• IUPAC Traditional name: 2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbohydrazide
• Synonyms: 2-Amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbohydrazide

Database IDs

• MDL Number: MFCD06200940
• PubChem SID: 162045472
• PubChem CID: 2783205

CALCULATED PROPERTIES

• Acid pKa: 14.892906
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2134115
• LogD (pH = 7.4): 1.2140034
• Log P: 1.214011
• Molar Refractivity: 63.7673 cm^3
• Polarizability: 24.180523 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 °C; 122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%