3-(2-methylpropyl)-1,2-oxazol-5-amine

• ChemBase ID: 118305
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: c1c(onc1CC(C)C)N
• Canonical SMILES: CC(Cc1noc(c1)N)C
• InChI: InChI=1S/C7H12N2O/c1-5(2)3-6-4-7(8)10-9-6/h4-5H,3,8H2,1-2H3
• InChIKey: DZDIGBUGYPBFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(2-methylpropyl)-1,2-oxazol-5-amine
• Synonyms: 3-(2-methylpropyl)-1,2-oxazol-5-amine; 3-isobutylisoxazol-5-amine

Database IDs

• MDL Number: MFCD10692336
• PubChem SID: 162098662
• PubChem CID: 13377309

CALCULATED PROPERTIES

• Acid pKa: 16.014345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1609303
• LogD (pH = 7.4): 1.161641
• Log P: 1.1616501
• Molar Refractivity: 39.8217 cm^3
• Polarizability: 14.743438 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.609
• Hydrophobicity(logP): 1.495

Product Information

• Purity: 95%