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

• ChemBase ID: 257938
• Molecular Formular: C4H5Cl2N3OS
• Molecular Mass: 214.073
• Monoisotopic Mass: 212.95303816
• SMILES: c1(scnn1)NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)Nc1nncs1.Cl
• InChI: InChI=1S/C4H4ClN3OS.ClH/c5-1-3(9)7-4-8-6-2-10-4;/h2H,1H2,(H,7,8,9);1H
• InChIKey: IXOMCGXGYVFDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,3,4-thiadiazol-2-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-(1,3,4-thiadiazol-2-yl)acetamide hydrochloride
• Synonyms: 2-chloro-N-1,3,4-thiadiazol-2-ylacetamide hydrochloride

Database IDs

• MDL Number: MFCD11505573
• PubChem SID: 164313848
• PubChem CID: 43810730

CALCULATED PROPERTIES

• Acid pKa: 10.201102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20758757
• LogD (pH = 7.4): 0.20694426
• Log P: 0.20759608
• Molar Refractivity: 40.4787 cm^3
• Polarizability: 14.238009 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.143

Product Information

• Purity: 95%