5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 76949
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: s1c(nnc1N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(s1)N
• InChI: InChI=1S/C9H9N3S/c1-6-2-4-7(5-3-6)8-11-12-9(10)13-8/h2-5H,1H3,(H2,10,12)
• InChIKey: ZLDPCNCAFSBFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-Methylphenyl)-1,3,4-thiadiazol-2-amine; 5-(p-Tolyl)-1,3,4-thiadiazol-2-amine; 2-Amino-5-(4-methylphenyl)-1,3,4-thiadiazole; 2-Amino-5-(p-tolyl)-1,3,4-thiadiazole; 2-Amino-5-(4-methylphenyl)-1,3,4-thiadiazole; 5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine; 2-氨基-5-(对甲苯基)-1,3,4-噻二唑; 5-(对甲苯基)-1,3,4-噻二唑-2-胺; 2-氨基-5-(4-甲氧苯基)-1,3,4-噻二唑

Database IDs

• CAS Number: 26907-54-0
• MDL Number: MFCD00469688
• PubChem SID: 162041848; 24884643
• PubChem CID: 605582

CALCULATED PROPERTIES

• Acid pKa: 14.901121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1418004
• LogD (pH = 7.4): 2.1418076
• Log P: 2.1418076
• Molar Refractivity: 65.7057 cm^3
• Polarizability: 20.407272 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-222 °C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• 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, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9N3S

DETAILS

Sigma Aldrich - 663565

Packaging
1, 5 g in glass bottle