tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate

• ChemBase ID: 50809
• Molecular Formular: C9H19NO5
• Molecular Mass: 221.25086
• Monoisotopic Mass: 221.12632271
• SMILES: C(=O)(NC(CO)(CO)CO)OC(C)(C)C
• Canonical SMILES: OCC(NC(=O)OC(C)(C)C)(CO)CO
• InChI: InChI=1S/C9H19NO5/c1-8(2,3)15-7(14)10-9(4-11,5-12)6-13/h11-13H,4-6H2,1-3H3,(H,10,14)
• InChIKey: PYFXOUCQTPUBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
• Synonyms: tert-butyl N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]carbamate; tert-Butyl N-[2-hydroxy-1,1-bis(hydroxymethyl)-ethyl]carbamate

Database IDs

• CAS Number: 146651-71-0
• MDL Number: MFCD14581676
• PubChem SID: 162055572
• PubChem CID: 545378

CALCULATED PROPERTIES

• Acid pKa: 13.3762245
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.2201318
• LogD (pH = 7.4): -1.2201321
• Log P: -1.2201318
• Molar Refractivity: 53.2285 cm^3
• Polarizability: 21.204977 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%