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

• ChemBase ID: 13827
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: c1(c2sc(nn2)N)cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1nnc(s1)N
• InChI: InChI=1S/C9H9N3OS/c1-13-7-4-2-3-6(5-7)8-11-12-9(10)14-8/h2-5H,1H3,(H2,10,12)
• InChIKey: ANOZGAXEWJZHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00628650
• PubChem SID: 160977134
• PubChem CID: 819785

CALCULATED PROPERTIES

• Acid pKa: 14.832215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4707086
• LogD (pH = 7.4): 1.4707148
• Log P: 1.4707149
• Molar Refractivity: 67.1277 cm^3
• Polarizability: 21.177448 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.068

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%