4,5-dihydro-1,2-oxazol-3-ylmethanamine

• ChemBase ID: 282248
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• SMILES: N1=C(CCO1)CN
• Canonical SMILES: NCC1=NOCC1
• InChI: InChI=1S/C4H8N2O/c5-3-4-1-2-7-6-4/h1-3,5H2
• InChIKey: MHFBJJKCSNFJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydro-1,2-oxazol-3-ylmethanamine
• IUPAC Traditional name: 4,5-dihydro-1,2-oxazol-3-ylmethanamine
• Synonyms: 4,5-dihydro-1,2-oxazol-3-ylmethanamine

Database IDs

• MDL Number: MFCD17480523
• PubChem SID: 180667779
• PubChem CID: 50989756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3477204
• LogD (pH = 7.4): -1.9231037
• Log P: -0.49206775
• Molar Refractivity: 25.9988 cm^3
• Polarizability: 10.329813 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.68

Product Information

• Purity: 95%