ethyl 2-hydrazinyl-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 35833
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: c1(c(nc(s1)NN)C)C(=O)OCC
• Canonical SMILES: Cc1nc(sc1C(=O)OCC)NN
• InChI: InChI=1S/C7H11N3O2S/c1-3-12-6(11)5-4(2)9-7(10-8)13-5/h3,8H2,1-2H3,(H,9,10)
• InChIKey: AKDLXADPIMDRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydrazinyl-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-hydrazinyl-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-hydrazino-4-methyl-1,3-thiazole-5-carboxylate; 2-Hydrazino-4-methyl-thiazole-5-carboxylic acid ethyl ester

Database IDs

• CAS Number: 52481-66-0
• MDL Number: MFCD01859678
• PubChem SID: 160999140
• PubChem CID: 748178

CALCULATED PROPERTIES

• Acid pKa: 3.2073455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49342716
• LogD (pH = 7.4): 0.49559653
• Log P: 1.3320258
• Molar Refractivity: 51.5959 cm^3
• Polarizability: 18.81932 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.512

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%