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

• ChemBase ID: 302182
• Molecular Formular: C10H21NO3
• Molecular Mass: 203.27864
• Monoisotopic Mass: 203.15214354
• SMILES: CC(C)C(CO)NC(=O)OC(C)(C)C
• Canonical SMILES: OCC(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)
• InChIKey: OOQRRYDVICNJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-hydroxy-3-methylbutan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-hydroxy-3-methylbutan-2-yl)carbamate
• Synonyms: Boc-Val-ol; N-tert-Butoxycarbonyl-(S)-2-amino-3-methyl-1-butanol; N-Boc-L-valinol; N-Boc-L-缬氨醇

Database IDs

• CAS Number: 79069-14-0
• MDL Number: MFCD00082635
• Beilstein Number: 4663728

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
• Flash Point: 85°C(185°F)
• Density: 0.995
• Refractive Index: 1.4510
• Optical Rotation: +22 (c=1 in chloroform)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A

Product Information

• Purity: 97%