tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate

• ChemBase ID: 60252
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: C(=O)(NC(CO)(C)C)OC(C)(C)C
• Canonical SMILES: OCC(NC(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C9H19NO3/c1-8(2,3)13-7(12)10-9(4,5)6-11/h11H,6H2,1-5H3,(H,10,12)
• InChIKey: SBWYTQQSTIUXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate
• Synonyms: tert-Butyl (1-hydroxy-2-methylpropan-2-yl)carbamate; tert-Butyl (2-hydroxy-1,1-dimethylethyl)carbamate; 1,1-Dimethylethyl (2-hydroxy-1,1-dimethylethyl)carbamate; 2-Hydroxy-1,1-dimethylethyl)carbamic acid 1,1-dimethylethyl ester; N-Boc-2-amino-2-methyl-1-propanol; (2-Hydroxy-1,1-dimethylethyl)carbamic acid tert-butyl ester; tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate; (2-羟基-1,1-二甲基乙基)氨基甲酸叔丁酯; 1,1-二甲基乙基-(2-羟基-1,1-二甲基乙基)氨基甲酸酯; 2-羟基-1,1-二甲基乙基)氨基甲酸-1,1-二甲基乙基酯; N-Boc-2-氨基-2-甲基-1-丙醇

Database IDs

• CAS Number: 102520-97-8
• MDL Number: MFCD03788641
• PubChem SID: 24884311; 162025993
• PubChem CID: 14578673

CALCULATED PROPERTIES

• Acid pKa: 14.297283
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8736882
• LogD (pH = 7.4): 0.87368816
• Log P: 0.8736882
• Molar Refractivity: 50.1411 cm^3
• Polarizability: 19.85728 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-62 °C
• Hydrophobicity(logP): 1.221

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H19NO3

DETAILS

Sigma Aldrich - 657778

Packaging
1, 5 g in glass bottle