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

• ChemBase ID: 17815
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: c1(c2csnn2)cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)c1csnn1
• InChI: InChI=1S/C8H7N3S/c9-7-3-1-2-6(4-7)8-5-12-11-10-8/h1-5H,9H2
• InChIKey: MHPFVGQSGTVRPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878437-57-1
• MDL Number: MFCD07180945
• PubChem SID: 160981122
• PubChem CID: 3164938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7628715
• LogD (pH = 7.4): 1.766092
• Log P: 1.7661332
• Molar Refractivity: 49.8206 cm^3
• Polarizability: 19.343098 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.74

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%