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

• ChemBase ID: 14000
• Molecular Formular: C5H10ClN5O2
• Molecular Mass: 207.6182
• Monoisotopic Mass: 207.05230227
• SMILES: c1(c(non1)N)C(=O)NCCN.Cl
• Canonical SMILES: NCCNC(=O)c1nonc1N.Cl
• InChI: InChI=1S/C5H9N5O2.ClH/c6-1-2-8-5(11)3-4(7)10-12-9-3;/h1-2,6H2,(H2,7,10)(H,8,11);1H
• InChIKey: CKQNVPIHLMDBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16613946
• PubChem SID: 160977307
• PubChem CID: 53410081

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
• TSCA Listed: false