2-(tert-butoxy)-2-oxoethan-1-aminium chloride

• ChemBase ID: 302481
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: CC(C)(C)OC(=O)C[NH3+].[Cl-]
• Canonical SMILES: [NH3+]CC(=O)OC(C)(C)C.[Cl-]
• InChI: InChI=1S/C6H13NO2.ClH/c1-6(2,3)9-5(8)4-7;/h4,7H2,1-3H3;1H
• InChIKey: OSWULUXZFOQIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)-2-oxoethan-1-aminium chloride
• IUPAC Traditional name: 2-(tert-butoxy)-2-oxoethanaminium chloride
• Synonyms: tert-Butyl glycinate hydrochloride; H-Gly-OtBu.HCl; Glycine tert-butyl ester hydrochloride; 甘氨酸叔丁基酯.盐酸盐

Database IDs

• CAS Number: 27532-96-3
• EC Number: 214-223-8
• MDL Number: MFCD00058255
• Beilstein Number: 3989048

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5321546
• LogD (pH = 7.4): -0.120159544
• Log P: 0.052378148
• Molar Refractivity: 45.8709 cm^3
• Polarizability: 14.027397 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 140°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%