4-(2-aminoethoxy)-1,2,5-oxadiazol-3-amine; sulfuric acid

• ChemBase ID: 30127
• Molecular Formular: C4H10N4O6S
• Molecular Mass: 242.2104
• Monoisotopic Mass: 242.03210506
• SMILES: c1(c(non1)OCCN)N.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.NCCOc1nonc1N
• InChI: InChI=1S/C4H8N4O2.H2O4S/c5-1-2-9-4-3(6)7-10-8-4;1-5(2,3)4/h1-2,5H2,(H2,6,7);(H2,1,2,3,4)
• InChIKey: DZJONIHNSDGRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-1,2,5-oxadiazol-3-amine; sulfuric acid
• IUPAC Traditional name: 4-(2-aminoethoxy)-1,2,5-oxadiazol-3-amine; sulfuric acid
• Synonyms: 4-(2-Amino-ethoxy)-furazan-3-ylamine sulfate

Database IDs

• MDL Number: MFCD01940340
• PubChem SID: 160993434
• PubChem CID: 46736374

CALCULATED PROPERTIES

• Acid pKa: 11.965361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9938543
• LogD (pH = 7.4): -2.8866146
• Log P: -1.0325749
• Molar Refractivity: 36.169 cm^3
• Polarizability: 12.624665 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false