5-chloro-1,3,4-thiadiazol-2-amine

• ChemBase ID: 70871
• Molecular Formular: C2H2ClN3S
• Molecular Mass: 135.57538
• Monoisotopic Mass: 134.96579576
• SMILES: Nc1sc(nn1)Cl
• Canonical SMILES: Nc1nnc(s1)Cl
• InChI: InChI=1S/C2H2ClN3S/c3-1-5-6-2(4)7-1/h(H2,4,6)
• InChIKey: OPGJORQBYBKWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-chloro-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Chloro-1,3,4-thiadiazol-2-ylamine; 5-chloro-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 37566-40-8
• MDL Number: MFCD01578280
• PubChem SID: 162036579
• PubChem CID: 314235

CALCULATED PROPERTIES

• Acid pKa: 14.256036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51762956
• LogD (pH = 7.4): 0.5176302
• Log P: 0.5176303
• Molar Refractivity: 30.5888 cm^3
• Polarizability: 10.604682 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.206

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%