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

• ChemBase ID: 297006
• Molecular Formular: C9H7F2N3O
• Molecular Mass: 211.1681864
• Monoisotopic Mass: 211.0557183
• SMILES: Nc1oc(nn1)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)Cc1nnc(o1)N
• InChI: InChI=1S/C9H7F2N3O/c10-6-1-5(2-7(11)4-6)3-8-13-14-9(12)15-8/h1-2,4H,3H2,(H2,12,14)
• InChIKey: RWMWNQXLNITZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 2-Amino-5-(3,5-difluorobenzyl)-1,3,4-oxadiazole; 2-氨基-5-(3,5-二氟苄基)恶二唑

Database IDs

• CAS Number: 1151767-59-7
• MDL Number: MFCD12545935
• PubChem SID: 180682537
• PubChem CID: 50998846

CALCULATED PROPERTIES

• Acid pKa: 12.748373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0528177
• LogD (pH = 7.4): 1.0528162
• Log P: 1.0528181
• Molar Refractivity: 50.7527 cm^3
• Polarizability: 17.514185 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-176°C

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: 97%