4-(1,2,3-thiadiazol-4-yl)aniline

• ChemBase ID: 85930
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: n1nc(cs1)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1nnsc1
• InChI: InChI=1S/C8H7N3S/c9-7-3-1-6(2-4-7)8-5-12-11-10-8/h1-5H,9H2
• InChIKey: QDRVSMARQRMSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3-thiadiazol-4-yl)aniline
• IUPAC Traditional name: 4-(1,2,3-thiadiazol-4-yl)aniline
• Synonyms: 4-(1,2,3-Thiadiazol-4-yl)aniline; [4-(1,2,3-thiadiazol-4-yl)phenyl]amine

Database IDs

• CAS Number: 121180-51-6
• MDL Number: MFCD00052104
• PubChem SID: 162073046
• PubChem CID: 2739170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7650102
• LogD (pH = 7.4): 1.766119
• Log P: 1.7661332
• Molar Refractivity: 49.8206 cm^3
• Polarizability: 19.337646 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Partition Coefficient: 0.703
• Hydrophobicity(logP): 0.895

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%