tert-butyl N-[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamate

• ChemBase ID: 69337
• Molecular Formular: C10H21NO3
• Molecular Mass: 203.27864
• Monoisotopic Mass: 203.15214354
• SMILES: C([C@H](NC(=O)OC(C)(C)C)C(C)C)O
• Canonical SMILES: OC[C@@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H21NO3/c1-7(2)8(6-12)11-9(13)14-10(3,4)5/h7-8,12H,6H2,1-5H3,(H,11,13)/t8-/m0/s1
• InChIKey: OOQRRYDVICNJGC-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamate
• Synonyms: N-(tert-Butoxycarbonyl)-D-valinol; Boc-D-valinol; Boc-D-Valinol; N-(叔丁氧羰基)-D-缬氨醇; Boc-D-缬氨醇

Database IDs

• CAS Number: 106391-87-1
• MDL Number: MFCD00235960
• PubChem SID: 162035064; 24870605
• PubChem CID: 11241137

CALCULATED PROPERTIES

• Acid pKa: 14.498428
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4806068
• LogD (pH = 7.4): 1.4806067
• Log P: 1.4806068
• Molar Refractivity: 54.4985 cm^3
• Polarizability: 21.69024 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218 °C
• Density: 0.995 g/mL at 25 °C
• Refractive Index: n20/D 1.451(lit.)
• Optical Rotation: [α]23/D +23°, c = 1 in chloroform

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 95+%; 98%
• Linear Formula: (CH3)2CHCH[NHCO2C(CH3)3]CH2OH

DETAILS

Sigma Aldrich - 469459

Packaging
1 g in glass bottle