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

• ChemBase ID: 14007
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: c1(c2sc(nn2)N)c(cccc1)OC
• Canonical SMILES: COc1ccccc1c1nnc(s1)N
• InChI: InChI=1S/C9H9N3OS/c1-13-7-5-3-2-4-6(7)8-11-12-9(10)14-8/h2-5H,1H3,(H2,10,12)
• InChIKey: FIAPYAFRFHBTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine; 5-(2-Methoxy-phenyl)-[1,3,4]thiadiazol-2-ylamine; 2-Amino-5-(2-methoxyphenyl)-1,3,4-thiadiazole; 5-(2-Methoxyphenyl)-1,3,4-thiadiazol-2-amine; 2-(5-Amino-1,3,4-thiadiazol-2-yl)anisole

Database IDs

• CAS Number: 28004-56-0
• MDL Number: MFCD00981010
• PubChem SID: 160977314
• PubChem CID: 748318

CALCULATED PROPERTIES

• Acid pKa: 14.672239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4707105
• LogD (pH = 7.4): 1.4707148
• Log P: 1.4707149
• Molar Refractivity: 67.1277 cm^3
• Polarizability: 21.18235 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-189°C
• Partition Coefficient: 2.993

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%