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

• ChemBase ID: 76558
• Molecular Formular: C5H8N4O3
• Molecular Mass: 172.14202
• Monoisotopic Mass: 172.05964014
• SMILES: n1c(c(no1)C(=O)NCCO)N
• Canonical SMILES: Nc1nonc1C(=O)NCCO
• InChI: InChI=1S/C5H8N4O3/c6-4-3(8-12-9-4)5(11)7-1-2-10/h10H,1-2H2,(H2,6,9)(H,7,11)
• InChIKey: ITWBAWFIDQURGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00465016
• PubChem SID: 162041462
• PubChem CID: 2057128

CALCULATED PROPERTIES

• Acid pKa: 11.355434
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2523133
• LogD (pH = 7.4): -1.2523553
• Log P: -1.2523127
• Molar Refractivity: 41.3379 cm^3
• Polarizability: 14.036395 Å^3
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant