tert-butyl N-(benzenesulfonyl)-N-(2-methylpropyl)carbamate

• ChemBase ID: 151015
• Molecular Formular: C15H23NO4S
• Molecular Mass: 313.41242
• Monoisotopic Mass: 313.13477922
• SMILES: CC(C)CN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
• Canonical SMILES: CC(CN(S(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H23NO4S/c1-12(2)11-16(14(17)20-15(3,4)5)21(18,19)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
• InChIKey: ILVKRAHSTKXYMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(benzenesulfonyl)-N-(2-methylpropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(benzenesulfonyl)-N-(2-methylpropyl)carbamate
• Synonyms: N-Boc-α-(phenylsulfonyl)isobutylamine; N-Boc-α-(苯磺酰)异丁胺

Database IDs

• CAS Number: 932710-66-2
• PubChem SID: 162245174; 24885499
• PubChem CID: 16218340

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.709115
• LogD (pH = 7.4): 3.709115
• Log P: 3.709115
• Molar Refractivity: 81.8519 cm^3
• Polarizability: 32.957355 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Melting Point: 109-114 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H23NO4S

DETAILS

Sigma Aldrich - 679550

Packaging
5 g in glass bottle