tert-butyl N-[(2R)-1-[(tert-butyldimethylsilyl)oxy]-3-hydroxypropan-2-yl]carbamate

• ChemBase ID: 147216
• Molecular Formular: C14H31NO4Si
• Molecular Mass: 305.48574
• Monoisotopic Mass: 305.20223501
• SMILES: CC(C)(C)OC(=O)N[C@H](CO)CO[Si](C)(C)C(C)(C)C
• Canonical SMILES: OC[C@@H](NC(=O)OC(C)(C)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C14H31NO4Si/c1-13(2,3)19-12(17)15-11(9-16)10-18-20(7,8)14(4,5)6/h11,16H,9-10H2,1-8H3,(H,15,17)/t11-/m1/s1
• InChIKey: OKOFEVZCVGPZCQ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-1-[(tert-butyldimethylsilyl)oxy]-3-hydroxypropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-1-[(tert-butyldimethylsilyl)oxy]-3-hydroxypropan-2-yl]carbamate
• Synonyms: (R)-(+)-N-(tert-Butoxycarbonyl)-O-(tert-butyldimethylsilyl)serinol; (R)-(+)-N-(叔丁氧基羰基)-O-(叔丁基二甲基甲硅烷基)丝氨醇

Database IDs

• CAS Number: 152491-85-5
• MDL Number: MFCD03093881
• PubChem SID: 162241407; 24874089
• PubChem CID: 10913779

CALCULATED PROPERTIES

• Acid pKa: 14.050502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1208
• LogD (pH = 7.4): 2.1208
• Log P: 2.1208
• Molar Refractivity: 76.8947 cm^3
• Polarizability: 32.689037 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-37 °C(lit.)
• Flash Point: 115 °C; 239 °F
• Optical Rotation: [α]20/D +17°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3)3CSi(CH3)2OCH2CH[NHCO2C(CH3)3]CH2OH

DETAILS

Sigma Aldrich - 520071

Packaging
5 g in glass bottle