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

• ChemBase ID: 118151
• Molecular Formular: C9H8FN3O
• Molecular Mass: 193.1777232
• Monoisotopic Mass: 193.06514011
• SMILES: o1c(nnc1Cc1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)Cc1nnc(o1)N
• InChI: InChI=1S/C9H8FN3O/c10-7-3-1-6(2-4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
• InChIKey: YZCYIPLTOREIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 2-Amino-5-(4-fluorobenzyl)-1,3,4-oxadiazole; 5-(4-fluorobenzyl)-1,3,4-oxadiazol-2-amine; 2-氨基-5-(4-氟苄基)氧杂二唑

Database IDs

• CAS Number: 828911-26-8
• MDL Number: MFCD09807212
• PubChem SID: 162091128
• PubChem CID: 21919319

CALCULATED PROPERTIES

• Acid pKa: 12.764614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9101157
• LogD (pH = 7.4): 0.9101143
• Log P: 0.9101161
• Molar Refractivity: 50.5363 cm^3
• Polarizability: 17.689331 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-170°C; 169 - 171°C
• Partition Coefficient: 2.465
• Hydrophobicity(logP): 0.29

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%