3-(2-methanesulfonylpropan-2-yl)-1,2-oxazol-5-amine

• ChemBase ID: 242109
• Molecular Formular: C7H12N2O3S
• Molecular Mass: 204.24678
• Monoisotopic Mass: 204.05686325
• SMILES: c1(C(S(=O)(=O)C)(C)C)cc(on1)N
• Canonical SMILES: CC(S(=O)(=O)C)(c1noc(c1)N)C
• InChI: InChI=1S/C7H12N2O3S/c1-7(2,13(3,10)11)5-4-6(8)12-9-5/h4H,8H2,1-3H3
• InChIKey: SVGSSABRZSXEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methanesulfonylpropan-2-yl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(2-methanesulfonylpropan-2-yl)-1,2-oxazol-5-amine
• Synonyms: 3-(2-methanesulfonylpropan-2-yl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD19632271
• PubChem SID: 164298019
• PubChem CID: 64017921

CALCULATED PROPERTIES

• Acid pKa: 15.700232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41203052
• LogD (pH = 7.4): -0.41201866
• Log P: -0.4120185
• Molar Refractivity: 48.9773 cm^3
• Polarizability: 19.103306 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -1.395

Product Information

• Purity: 95%