5-methyl-4,5-dihydro-1,2-oxazol-3-amine

• ChemBase ID: 244606
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• SMILES: N1=C(CC(O1)C)N
• Canonical SMILES: CC1CC(=NO1)N
• InChI: InChI=1S/C4H8N2O/c1-3-2-4(5)6-7-3/h3H,2H2,1H3,(H2,5,6)
• InChIKey: HAVLTQQTLZIBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19216661
• PubChem SID: 164300516
• PubChem CID: 55284716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4092937
• LogD (pH = 7.4): -0.30534744
• Log P: -0.23076437
• Molar Refractivity: 25.4511 cm^3
• Polarizability: 9.957099 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.26

Product Information

• Purity: 95%