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

• ChemBase ID: 26250
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: s1c(nnc1N)C1CC1
• Canonical SMILES: Nc1nnc(s1)C1CC1
• InChI: InChI=1S/C5H7N3S/c6-5-8-7-4(9-5)3-1-2-3/h3H,1-2H2,(H2,6,8)
• InChIKey: AVLUMBXGKFNNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-cyclopropyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Cyclopropyl-1,3,4-thiadiazol-2-amine; 5-Cyclopropyl-2-amino-1,3,4-thiadiazole; 2-Amino-5-cyclopropyl-1,3,4-thiadiazole; 5-Cyclopropyl-[1,3,4]thiadiazol-2-ylamine; 2-Amino-5-cyclopropyl-1,3,4-thiadiazole; 5-Cyclopropyl-1,3,4-thiadiazol-2-amine; 2-氨基-5-环丙基-1,3,4-噻二唑

Database IDs

• CAS Number: 57235-50-4
• MDL Number: MFCD00051649
• Beilstein Number: 124356
• PubChem SID: 160989557
• PubChem CID: 717021

CALCULATED PROPERTIES

• Acid pKa: 14.978938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5064581
• LogD (pH = 7.4): 0.50647664
• Log P: 0.5064769
• Molar Refractivity: 37.4028 cm^3
• Polarizability: 13.162185 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 212-216°C; 214-216°C
• Partition Coefficient: 1.728

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 97%; 98%