4-(3-aminopropyl)-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase ID: 310713
• Molecular Formular: C6H9N3O3
• Molecular Mass: 171.15396
• Monoisotopic Mass: 171.06439116
• SMILES: c1(nonc1CCCN)C(=O)O
• Canonical SMILES: NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C6H9N3O3/c7-3-1-2-4-5(6(10)11)9-12-8-4/h1-3,7H2,(H,10,11)
• InChIKey: VQSAOMMZQDDRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropyl)-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 4-(3-aminopropyl)-1,2,5-oxadiazole-3-carboxylic acid
• Synonyms: 4-(3-aminopropyl)-1,2,5-oxadiazole-3-carboxylic acid

Database IDs

• CAS Number: 884497-48-7
• MDL Number: MFCD00168478

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.927959
• LogD (pH = 7.4): -2.9251018
• Log P: -2.9246147
• Molar Refractivity: 40.7184 cm^3
• Polarizability: 14.950087 Å^3
• Polar Surface Area: 102.24 Å^2