1,2,5-oxadiazole-3,4-diamine

• ChemBase ID: 12660
• Molecular Formular: C2H4N4O
• Molecular Mass: 100.07936
• Monoisotopic Mass: 100.03851077
• SMILES: c1(c(non1)N)N
• Canonical SMILES: Nc1nonc1N
• InChI: InChI=1S/C2H4N4O/c3-1-2(4)6-7-5-1/h(H2,3,5)(H2,4,6)
• InChIKey: JHJVSUCUNFXIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-oxadiazole-3,4-diamine
• IUPAC Traditional name: furazandiamine
• Synonyms: 1,2,5-oxadiazole-3,4-diamine; 1,2,5-Oxadiazole-3,4-diamine; 3,4-Diaminofurazan; Furazan-3,4-diamine; 3,4-Diaminofurazan

Database IDs

• CAS Number: 17220-38-1
• MDL Number: MFCD00138084
• PubChem SID: 160975967
• PubChem CID: 537677

CALCULATED PROPERTIES

• Acid pKa: 13.133281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90684587
• LogD (pH = 7.4): -0.9068465
• Log P: -0.90684575
• Molar Refractivity: 26.4564 cm^3
• Polarizability: 7.9137187 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-183 °C
• Hydrophobicity(logP): -2.247

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C2H4N4O

DETAILS

Sigma Aldrich - 749524

包装
1 g in glass bottle