3-tert-butyl-1,2-oxazol-5-amine hydrochloride

• ChemBase ID: 234238
• Molecular Formular: C7H13ClN2O
• Molecular Mass: 176.64392
• Monoisotopic Mass: 176.07164073
• SMILES: c1c(noc1N)C(C)(C)C.Cl
• Canonical SMILES: CC(c1noc(c1)N)(C)C.Cl
• InChI: InChI=1S/C7H12N2O.ClH/c1-7(2,3)5-4-6(8)10-9-5;/h4H,8H2,1-3H3;1H
• InChIKey: QGZABSFGNXZCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1,2-oxazol-5-amine hydrochloride
• IUPAC Traditional name: 3-tert-butyl-1,2-oxazol-5-amine hydrochloride
• Synonyms: 3-tert-butylisoxazol-5-amine hydrochloride

Database IDs

• CAS Number: 59669-59-9
• MDL Number: MFCD08447171
• PubChem SID: 164290148
• PubChem CID: 20847937

CALCULATED PROPERTIES

• Acid pKa: 15.975175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5286058
• LogD (pH = 7.4): 1.5290571
• Log P: 1.5290629
• Molar Refractivity: 39.7476 cm^3
• Polarizability: 14.742849 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.365

Product Information

• Purity: 95%
• Salt Data: HCl