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

• ChemBase ID: 12545
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: n1nc(sc1c1ccc(c(c1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)c1nnc(s1)N
• InChI: InChI=1S/C10H11N3O2S/c1-14-7-4-3-6(5-8(7)15-2)9-12-13-10(11)16-9/h3-5H,1-2H3,(H2,11,13)
• InChIKey: BQOCMHOWHOMIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(3,4-Dimethoxy-phenyl)-[1,3,4]thiadiazol-2-yl-amine; 5-(3,4-Dimethoxy-phenyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 5427-87-2
• MDL Number: MFCD00981427
• PubChem SID: 160975852
• PubChem CID: 224562

CALCULATED PROPERTIES

• Acid pKa: 14.879843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3130368
• LogD (pH = 7.4): 1.3130436
• Log P: 1.3130437
• Molar Refractivity: 73.5909 cm^3
• Polarizability: 23.716461 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.73774

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%