methyl (2S)-3-azido-2-hydroxy-2-methylpropanoate

• ChemBase ID: 161027
• Molecular Formular: C5H9N3O3
• Molecular Mass: 159.14326
• Monoisotopic Mass: 159.06439116
• SMILES: C(=O)([C@](CN=[N+]=[N-])(O)C)OC
• Canonical SMILES: [N-]=[N+]=NC[C@@](C(=O)OC)(O)C
• InChI: InChI=1S/C5H9N3O3/c1-5(10,3-7-8-6)4(9)11-2/h10H,3H2,1-2H3/t5-/m0/s1
• InChIKey: IFZQXKZFIXWPKR-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-azido-2-hydroxy-2-methylpropanoate
• IUPAC Traditional name: methyl (2S)-3-azido-2-hydroxy-2-methylpropanoate
• Synonyms: (2S)-3-Azido-2-hydroxy-2-methyl-propanoic Acid Methyl Ester

Database IDs

• CAS Number: 549504-45-2
• PubChem SID: 162255162
• PubChem CID: 29972413

CALCULATED PROPERTIES

• Acid pKa: 12.034413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23378089
• LogD (pH = 7.4): -0.23379083
• Log P: -0.119735114
• Molar Refractivity: 36.1584 cm^3
• Polarizability: 13.784581 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid