tert-butyl N-(1-hydroxypropan-2-yl)carbamate

• ChemBase ID: 88878
• Molecular Formular: C8H17NO3
• Molecular Mass: 175.22548
• Monoisotopic Mass: 175.12084341
• SMILES: N(C(=O)OC(C)(C)C)C(CO)C
• Canonical SMILES: OCC(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C8H17NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)
• InChIKey: PDAFIZPRSXHMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-hydroxypropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-hydroxypropan-2-yl)carbamate
• Synonyms: (2-Hydroxy-1-methylethyl)carbamic acid 1,1-dimethylethyl ester; N-Boc-DL-2-amino-1-propanol; (2-Hydroxy-1-methylethyl)carbamic acid 1,1-dimethyl ester; N-BOC-2-Amino-1-propanol 95%; (2-Hydroxy-1-methylethyl)-carbamic Acid 1,1-Dimethylethyl Ester; N-tert-Butyloxycarbonyl DL-Alaninol; tert-butyl 1-hydroxypropan-2-ylcarbamate; tert-butyl N-(1-hydroxypropan-2-yl)carbamate; N-Boc-DL-2-氨基-1-丙醇; (2-羟基-1-甲基乙基)氨基甲酸叔丁酯

Database IDs

• CAS Number: 147252-84-4
• MDL Number: MFCD04973335
• PubChem SID: 24884316; 162075776
• PubChem CID: 545701

CALCULATED PROPERTIES

• Acid pKa: 14.494527
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5931115
• LogD (pH = 7.4): 0.5931115
• Log P: 0.5931115
• Molar Refractivity: 45.5029 cm^3
• Polarizability: 18.026667 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-white Solid
• Melting Point: 52-59 °C; 52-59°C; 54 - 56°C
• Flash Point: 116.6 - 118.4 °F; 47 - 48 °C
• Hydrophobicity(logP): 0.822

Safety Information

• Storage Warning: Flammable/Toxic
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2926
• German water hazard class: 2
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-25
• Safety Statements: 45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301
• GHS Precautionary statements: P210-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2926 4.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H17NO3

DETAILS

Sigma Aldrich - 657816

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - B693510

Used in the preparation of heterocyclic compounds, as integrase inhibiting antiviral agents.