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

• ChemBase ID: 81415
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: s1c(nnc1CC)N
• Canonical SMILES: CCc1nnc(s1)N
• InChI: InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)
• InChIKey: QXTRPGAMVIONMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-ethyl-1,3,4-thiadiazol-2-amine
• Synonyms: 2-Amino-5-ethyl-1,3,4-thiadiazole; 5-Ethyl-1,3,4-thiadiazol-2-amine; 2-Amino-5-ethyl-1,3,4-thiadiazole; 2-氨基-5-乙基-1,3,4-噻二唑

Database IDs

• CAS Number: 14068-53-2
• EC Number: 237-921-4
• MDL Number: MFCD00003111
• Beilstein Number: 113614
• PubChem SID: 24851809; 162068534
• PubChem CID: 26444

CALCULATED PROPERTIES

• Acid pKa: 15.068177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42719173
• LogD (pH = 7.4): 0.4272162
• Log P: 0.42721653
• Molar Refractivity: 34.6305 cm^3
• Polarizability: 12.046249 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-202°C; 200-203 °C(lit.)

Safety Information

• RTECS: XI3095000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H7N3S

DETAILS

Sigma Aldrich - 196924

Packaging
5, 25 g in glass bottle