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

• ChemBase ID: 273265
• Molecular Formular: C8H6BrN3S
• Molecular Mass: 256.12234
• Monoisotopic Mass: 254.94658021
• SMILES: s1c(nnc1N)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1nnc(s1)N
• InChI: InChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: GQKBSBAYTFZMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(3-bromophenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(3-bromophenyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01590338
• PubChem SID: 164329175
• PubChem CID: 921165

CALCULATED PROPERTIES

• Acid pKa: 14.848907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3971324
• LogD (pH = 7.4): 2.3971388
• Log P: 2.3971388
• Molar Refractivity: 68.2873 cm^3
• Polarizability: 21.506573 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.508

Product Information

• Purity: 95%