5-phenyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 34965
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: o1c(nnc1N)c1ccccc1
• Canonical SMILES: Nc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C8H7N3O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
• InChIKey: CQSFYCBGVMWPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-phenyl-1,3,4-oxadiazol-2-amine
• Synonyms: 5-Phenyl-1,3,4-oxadiazol-2-amine; 2-Amino-5-phenyl-1,3-4-oxadiazole 97%; 5-Phenyl-[1,3,4]oxadiazol-2-ylamine; 2-Amino-5-phenyl-1,3,4-oxadiazole; 2-氨基-5-苯基-1,3,4-噁二唑

Database IDs

• CAS Number: 1612-76-6
• MDL Number: MFCD00126383
• PubChem SID: 24884635; 160998272
• PubChem CID: 15363

CALCULATED PROPERTIES

• Acid pKa: 12.927409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8347797
• LogD (pH = 7.4): 0.8347786
• Log P: 0.83477986
• Molar Refractivity: 56.2589 cm^3
• Polarizability: 16.850327 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-242 °C; 240 - 242 °C; 243 - 245°C
• Partition Coefficient: 2.224
• Hydrophobicity(logP): 0.665

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: RO0620000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H7N3O

DETAILS

Sigma Aldrich - 663395

Packaging
1, 10 g in glass bottle