tert-butyl N-(naphthalene-2-sulfonyl)carbamate

• ChemBase ID: 135803
• Molecular Formular: C15H17NO4S
• Molecular Mass: 307.36478
• Monoisotopic Mass: 307.08782903
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)c1ccc2ccccc2c1
• Canonical SMILES: O=C(NS(=O)(=O)c1ccc2c(c1)cccc2)OC(C)(C)C
• InChI: InChI=1S/C15H17NO4S/c1-15(2,3)20-14(17)16-21(18,19)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3,(H,16,17)
• InChIKey: YNCXVASJISKFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(naphthalene-2-sulfonyl)carbamate
• IUPAC Traditional name: tert-butyl N-(naphthalene-2-sulfonyl)carbamate
• Synonyms: N-tert-Butyl-2-naphthalenesulfonylcarbamate; N-Boc-2-naphthalenesulfonamide; N-叔丁基-2-萘磺酰氨基甲酸酯; N-Boc-2-萘磺酰胺

Database IDs

• CAS Number: 461441-06-5
• MDL Number: MFCD06411314
• PubChem SID: 24883013; 162230074
• PubChem CID: 11426787

CALCULATED PROPERTIES

• Acid pKa: 2.9295273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.296622
• LogD (pH = 7.4): 2.2877822
• Log P: 3.2306125
• Molar Refractivity: 79.6612 cm^3
• Polarizability: 33.073887 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H17NO4S