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

• ChemBase ID: 112922
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: c1(scnn1)Oc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1scnn1
• InChI: InChI=1S/C8H7N3OS/c9-6-1-3-7(4-2-6)12-8-11-10-5-13-8/h1-5H,9H2
• InChIKey: IPJQHEBFJPLRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3,4-thiadiazol-2-yloxy)aniline
• IUPAC Traditional name: 4-(1,3,4-thiadiazol-2-yloxy)aniline
• Synonyms: 4-(1,3,4-thiadiazol-2-yloxy)aniline

Database IDs

• MDL Number: MFCD19102788
• PubChem SID: 162097826
• PubChem CID: 64157804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0987719
• LogD (pH = 7.4): 1.1038382
• Log P: 1.1039032
• Molar Refractivity: 51.8037 cm^3
• Polarizability: 18.76783 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 93 °C

Product Information

• Purity: >95%