tert-butyl N-(1-hydroxypentan-2-yl)carbamate

• ChemBase ID: 142983
• Molecular Formular: C10H21NO3
• Molecular Mass: 203.27864
• Monoisotopic Mass: 203.15214354
• SMILES: CCCC(CO)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCC(NC(=O)OC(C)(C)C)CO
• InChI: InChI=1S/C10H21NO3/c1-5-6-8(7-12)11-9(13)14-10(2,3)4/h8,12H,5-7H2,1-4H3,(H,11,13)
• InChIKey: GCBVZHIDLDHLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-hydroxypentan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-hydroxypentan-2-yl)carbamate
• Synonyms: [1-(Hydroxymethyl)butyl]carbamic acid 1,1-dimethylethyl ester; N-Boc-DL-2-amino-1-pentanol; [1-(羟甲基)丁基]氨基甲酸叔丁酯; N-Boc-DL-2-氨基-1-戊醇

Database IDs

• CAS Number: 179684-02-7
• MDL Number: MFCD04973336
• PubChem SID: 24884315; 162237209
• PubChem CID: 13969853

CALCULATED PROPERTIES

• Acid pKa: 14.537105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5602026
• LogD (pH = 7.4): 1.5602026
• Log P: 1.5602026
• Molar Refractivity: 54.6279 cm^3
• Polarizability: 21.69024 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-39 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H21NO3

DETAILS

Sigma Aldrich - 657808

Packaging
1, 5 g in glass bottle