4-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 278557
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: C1(=O)C(C=NO1)CCCN
• Canonical SMILES: NCCCC1C=NOC1=O
• InChI: InChI=1S/C6H10N2O2/c7-3-1-2-5-4-8-10-6(5)9/h4-5H,1-3,7H2
• InChIKey: LVJLXNIGEFQFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: 4-(3-aminopropyl)-4H-1,2-oxazol-5-one
• Synonyms: 4-(3-aminopropyl)-4,5-dihydro-1,2-oxazol-5-one

Database IDs

• MDL Number: MFCD19208544
• PubChem SID: 164334467
• PubChem CID: 54594920

CALCULATED PROPERTIES

• Acid pKa: 8.841658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0112307
• LogD (pH = 7.4): -2.462096
• Log P: -1.3159518
• Molar Refractivity: 35.7546 cm^3
• Polarizability: 14.112664 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.157

Product Information

• Purity: 95%