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

• ChemBase ID: 83162
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: n1nc(c(s1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nnsc1N
• InChI: InChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-9(10)14-12-11-8/h2-5H,10H2,1H3
• InChIKey: OOWWXFVMCYHRCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1,2,3-thiadiazol-5-amine
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1,2,3-thiadiazol-5-amine
• Synonyms: 4-(4-methoxyphenyl)-1,2,3-thiadiazol-5-amine; 4-(4-Methoxyphenyl)-1,2,3-thiadiazol-5-amine; 5-Amino-4-(4-methoxyphenyl)-1,2,3-thiadiazole

Database IDs

• CAS Number: 115842-95-0
• MDL Number: MFCD03407307
• PubChem SID: 162070281
• PubChem CID: 2779743

CALCULATED PROPERTIES

• Acid pKa: 16.564707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.774419
• LogD (pH = 7.4): 1.7744573
• Log P: 1.7744579
• Molar Refractivity: 55.4437 cm^3
• Polarizability: 21.845118 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%