tert-butyl N-methyl-N-(2-oxoethyl)carbamate

• ChemBase ID: 287727
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: O=CCN(C(=O)OC(C)(C)C)C
• Canonical SMILES: O=CCN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C8H15NO3/c1-8(2,3)12-7(11)9(4)5-6-10/h6H,5H2,1-4H3
• InChIKey: MSWTVSDFEYSRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methyl-N-(2-oxoethyl)carbamate
• IUPAC Traditional name: tert-butyl N-methyl-N-(2-oxoethyl)carbamate
• Synonyms: N-Boc-(Methylamino)acetaldehyde; tert-Butyl methyl(2-oxoethyl)carbamate; N-Boc-(methylamino)acetaldehyde; N-Boc-(甲胺基)乙醛

Database IDs

• CAS Number: 123387-72-4
• MDL Number: MFCD08064267
• PubChem SID: 180673258
• PubChem CID: 10725881

CALCULATED PROPERTIES

• Acid pKa: 16.164263
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40968165
• LogD (pH = 7.4): 0.40968165
• Log P: 0.40968165
• Molar Refractivity: 44.8477 cm^3
• Polarizability: 17.487404 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; min 95%