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

• ChemBase ID: 19151
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: c1c(noc1C(C)(C)C)N
• Canonical SMILES: CC(c1onc(c1)N)(C)C
• InChI: InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(8)9-10-5/h4H,1-3H3,(H2,8,9)
• InChIKey: GGXGVZJHUKEJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,2-oxazol-3-amine
• IUPAC Traditional name: 5-tert-butyl-1,2-oxazol-3-amine
• Synonyms: 5-tert-butyl-1,2-oxazol-3-amine; 3-Amino-5-tert-butylisoxazole; 5-(tert-Butyl)isoxazol-3-amine; 5-(tert-Butyl)-1,2-oxazol-3-amine; 3-Amino-5-(tert-butyl)isoxazole 97%; 3-Amino-5-tert-butylisoxazole; 5-(1,1-dimethylethyl)-3-isoxazolamine; 5-tert-butylisoxazol-3-amine; 3-氨基-5-叔丁基异噁唑

Database IDs

• CAS Number: 55809-36-4
• EC Number: 000-000-0
• MDL Number: MFCD00055620
• Beilstein Number: 1100990
• PubChem SID: 160982458; 24884808
• PubChem CID: 171473

CALCULATED PROPERTIES

• Acid pKa: 17.723442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5681374
• LogD (pH = 7.4): 1.5683771
• Log P: 1.5683802
• Molar Refractivity: 41.0573 cm^3
• Polarizability: 14.739144 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C; 110-111°C; 110-113°C; 110-113°C; 110-114 °C
• Hydrophobicity(logP): 1.365

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H12N2O

DETAILS

Sigma Aldrich - 666580

Application
Amination of aryl bromides catalyzed by Pd(dba)3 (Aldrich Catalog No. 328774) and Xantphos (Aldrich Catalog No. 526460).1
Packaging
5, 25 g in glass bottle