5-(4-nitrophenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 90763
• Molecular Formular: C8H6N4O3
• Molecular Mass: 206.15824
• Monoisotopic Mass: 206.04399007
• SMILES: n1c(oc(n1)c1ccc(cc1)[N+](=O)[O-])N
• Canonical SMILES: Nc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N4O3/c9-8-11-10-7(15-8)5-1-3-6(4-2-5)12(13)14/h1-4H,(H2,9,11)
• InChIKey: PUEUDKAZSHKSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(4-nitrophenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 2-Amino-5-(4-nitrophenyl)-1,3,4-oxadiazole 97%; 2-Amino-5-(4-nitrophenyl)-1,3,4-oxadiazol; 2-Amino-5-(4-nitrophenyl)-1,3,4-oxadiazole; 5-(4-nitrophenyl)-1,3,4-oxadiazol-2-amine; 2-氨基-5-(4-硝基苯基)-1,3,4-噁二唑

Database IDs

• CAS Number: 51891-79-3; 51891-78-3
• MDL Number: MFCD00603997
• PubChem SID: 24884637; 162077494
• PubChem CID: 3738156

CALCULATED PROPERTIES

• Acid pKa: 12.8307905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7747639
• LogD (pH = 7.4): 0.7747625
• Log P: 0.774764
• Molar Refractivity: 63.5836 cm^3
• Polarizability: 18.823004 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-249 °C
• Hydrophobicity(logP): 0.442

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H6N4O3

DETAILS

Sigma Aldrich - 663417

Packaging
1, 10 g in glass bottle