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

• ChemBase ID: 11043
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1nc(sc1c1ccccc1C)N
• Canonical SMILES: Nc1nnc(s1)c1ccccc1C
• InChI: InChI=1S/C9H9N3S/c1-6-4-2-3-5-7(6)8-11-12-9(10)13-8/h2-5H,1H3,(H2,10,12)
• InChIKey: QGYAMNLNFAVLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 2-Amino-5-(o-tolyl)-1,3,4-thiadiazole; 5-o-Tolyl-[1,3,4]thiadiazol-2-ylamine; 5-(2-methylphenyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 59565-54-7
• MDL Number: MFCD00652823
• PubChem SID: 160974350
• PubChem CID: 590958

CALCULATED PROPERTIES

• Acid pKa: 14.881942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1418006
• LogD (pH = 7.4): 2.1418076
• Log P: 2.1418076
• Molar Refractivity: 65.7057 cm^3
• Polarizability: 20.40842 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.335

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%