tert-butyl N-(2,3-dihydroxypropyl)carbamate

• ChemBase ID: 149521
• Molecular Formular: C8H17NO4
• Molecular Mass: 191.22488
• Monoisotopic Mass: 191.11575803
• SMILES: CC(C)(C)OC(=O)NCC(CO)O
• Canonical SMILES: OCC(CNC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C8H17NO4/c1-8(2,3)13-7(12)9-4-6(11)5-10/h6,10-11H,4-5H2,1-3H3,(H,9,12)
• InChIKey: OWAMQHJPVUGZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2,3-dihydroxypropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2,3-dihydroxypropyl)carbamate
• Synonyms: tert-Butyl N-(2,3-dihydroxypropyl)carbamate; N-(2,3-二羟基丙基)氨基甲酸叔丁酯

Database IDs

• CAS Number: 137618-48-5
• MDL Number: MFCD01321265
• PubChem SID: 162243686; 24870758
• PubChem CID: 4206999

CALCULATED PROPERTIES

• Acid pKa: 13.877023
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.45379844
• LogD (pH = 7.4): -0.45379856
• Log P: -0.45379844
• Molar Refractivity: 47.0466 cm^3
• Polarizability: 18.700096 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: HOCH2CH(OH)CH2NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 471747

Packaging
25 g in glass bottle