4-amino-N-(2-aminoethyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 76613
• Molecular Formular: C5H9N5O2
• Molecular Mass: 171.15726
• Monoisotopic Mass: 171.07562455
• SMILES: n1c(C(=O)NCCN)c(no1)N
• Canonical SMILES: NCCNC(=O)c1nonc1N
• InChI: InChI=1S/C5H9N5O2/c6-1-2-8-5(11)3-4(7)10-12-9-3/h1-2,6H2,(H2,7,10)(H,8,11)
• InChIKey: GMAOXGYMUZIHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-aminoethyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-amino-N-(2-aminoethyl)-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-Amino-N-(2-aminoethyl)-1,2,5-oxadiazole-3-carboxamide

Database IDs

• MDL Number: MFCD00823190
• PubChem SID: 162041517
• PubChem CID: 536746

CALCULATED PROPERTIES

• Acid pKa: 11.363723
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.3008547
• LogD (pH = 7.4): -3.1066308
• Log P: -1.3591944
• Molar Refractivity: 42.9954 cm^3
• Polarizability: 14.835718 Å^3
• Polar Surface Area: 120.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant