5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 14009
• Molecular Formular: C9H8FN3S
• Molecular Mass: 209.2433232
• Monoisotopic Mass: 209.04229649
• SMILES: c1(Cc2sc(nn2)N)ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Cc1nnc(s1)N
• InChI: InChI=1S/C9H8FN3S/c10-7-3-1-6(2-4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
• InChIKey: XHFWYSOJZBOIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine; 2-Amino-5-(4-fluorobenzyl)-1,3,4-thiadiazole; 5-(4-fluorobenzyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 39181-55-0
• MDL Number: MFCD01364163
• PubChem SID: 160977316
• PubChem CID: 741059

CALCULATED PROPERTIES

• Acid pKa: 14.884106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7037073
• LogD (pH = 7.4): 1.7037222
• Log P: 1.7037225
• Molar Refractivity: 54.9419 cm^3
• Polarizability: 19.467602 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.754

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%