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

• ChemBase ID: 85750
• Molecular Formular: C3H5N3S
• Molecular Mass: 115.1569
• Monoisotopic Mass: 115.02041818
• SMILES: s1c(nnc1C)N
• Canonical SMILES: Cc1nnc(s1)N
• InChI: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)
• InChIKey: HMPUHXCGUHDVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-methyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-methyl-1,3,4-thiadiazol-2-amine; 2-Amino-5-methyl-1,3,4-thiadiazole; 5-Methyl-1,3,4-thiadiazol-2-amine; 2-Amino-5-methyl-1,3,4-thiadiazole; 2-氨基-5-甲基-1,3,4-噻二唑

Database IDs

• CAS Number: 108-33-8
• EC Number: 203-573-7
• MDL Number: MFCD00003110
• PubChem SID: 162072866
• PubChem CID: 66949

CALCULATED PROPERTIES

• Acid pKa: 15.1245365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27334952
• LogD (pH = 7.4): -0.27331972
• Log P: -0.27331933
• Molar Refractivity: 30.0036 cm^3
• Polarizability: 10.231259 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-228 °C

Safety Information

• Storage Warning: Irritant
• RTECS: XI3500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C3H5N3S

DETAILS

Sigma Aldrich - 686166

Packaging
5 g in glass bottle