5-[4-(2H3)methylphenyl]-4,5-dihydro-1,3-oxazol-2-amine

• ChemBase ID: 173303
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1c(ccc(c1)C1OC(=NC1)N)C
• Canonical SMILES: NC1=NCC(O1)c1ccc(cc1)C
• InChI: InChI=1S/C10H12N2O/c1-7-2-4-8(5-3-7)9-6-12-10(11)13-9/h2-5,9H,6H2,1H3,(H2,11,12)
• InChIKey: ZEQYKJRCFOFECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(^2H₃)methylphenyl]-4,5-dihydro-1,3-oxazol-2-amine
• IUPAC Traditional name: 5-[4-(^2H₃)methylphenyl]-4,5-dihydro-1,3-oxazol-2-amine
• Synonyms: 4,5-Dihydro-5-[4-(methyl-d3)phenyl]-2-oxazolamine; 4'-Methyl-d3 Aminorex

Database IDs

• CAS Number: 1329610-51-6
• PubChem SID: 164229213
• PubChem CID: 71750188

CALCULATED PROPERTIES

• Acid pKa: 19.475693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11728047
• LogD (pH = 7.4): 1.6274955
• Log P: 1.975577
• Molar Refractivity: 50.7893 cm^3
• Polarizability: 19.513203 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 118-121°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M287232

Labelled Aminorex (A629200) derivative.