2-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase ID: 12493
• Molecular Formular: C5H6ClN3OS
• Molecular Mass: 191.63864
• Monoisotopic Mass: 190.99201051
• SMILES: c1(sc(nn1)C)NC(=O)CCl
• Canonical SMILES: Cc1nnc(s1)NC(=O)CCl
• InChI: InChI=1S/C5H6ClN3OS/c1-3-8-9-5(11-3)7-4(10)2-6/h2H2,1H3,(H,7,9,10)
• InChIKey: YDRMIMUGNZLYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide; 2-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

Database IDs

• CAS Number: 21521-87-9
• MDL Number: MFCD00500796
• PubChem SID: 160975800
• PubChem CID: 283040

CALCULATED PROPERTIES

• Acid pKa: 10.305011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3306528
• LogD (pH = 7.4): 0.3301476
• Log P: 0.33066082
• Molar Refractivity: 44.9194 cm^3
• Polarizability: 15.96163 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Partition Coefficient: 1.768
• Hydrophobicity(logP): 0.642

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%