tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate

• ChemBase ID: 140759
• Molecular Formular: C8H17NO4
• Molecular Mass: 191.22488
• Monoisotopic Mass: 191.11575803
• SMILES: CC(C)(C)OC(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)OC(C)(C)C)CO
• InChI: InChI=1S/C8H17NO4/c1-8(2,3)13-7(12)9-6(4-10)5-11/h6,10-11H,4-5H2,1-3H3,(H,9,12)
• InChIKey: JHBKBRLRYPYBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate
• Synonyms: tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate; 1,1-Dimethylethyl [2-hydroxy-1-(hydroxymethyl)ethyl]carbamate; N-Boc-serinol; 1,1-二甲基乙基 [2-羟基-1-(羟甲基)乙基]氨基甲酸酯; N-Boc-丝氨醇

Database IDs

• CAS Number: 125414-41-7
• MDL Number: MFCD00270213
• PubChem SID: 162234999; 24884499
• PubChem CID: 10631565

CALCULATED PROPERTIES

• Acid pKa: 13.867979
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.45379844
• LogD (pH = 7.4): -0.45379856
• Log P: -0.45379844
• Molar Refractivity: 47.0466 cm^3
• Polarizability: 18.700096 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C; 85-89 °C
• Hydrophobicity(logP): 0.383

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H17NO4

DETAILS

Sigma Aldrich - 661074

Packaging
1, 5 g in glass bottle