ethyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate

• ChemBase ID: 168418
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c1ccccc1[C@@H]([C@H](C(=O)OCC)O)N=[N+]=[N-]
• Canonical SMILES: CCOC(=O)[C@@H]([C@H](c1ccccc1)N=[N+]=[N-])O
• InChI: InChI=1S/C11H13N3O3/c1-2-17-11(16)10(15)9(13-14-12)8-6-4-3-5-7-8/h3-7,9-10,15H,2H2,1H3/t9-,10+/m0/s1
• InChIKey: QZHNEGAITVTIJS-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate
• IUPAC Traditional name: ethyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate
• Synonyms: (αR,βS)-β-Azido-α-hydroxybenzenepropanoic Acid Ethyl Ester; Ethyl 3-Azido-2-hydroxy-propionate

Database IDs

• CAS Number: 144787-20-2
• PubChem SID: 162262550
• PubChem CID: 10933443

CALCULATED PROPERTIES

• Acid pKa: 11.829422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4745013
• LogD (pH = 7.4): 1.4744854
• Log P: 1.5885471
• Molar Refractivity: 60.4765 cm^3
• Polarizability: 23.228989 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Colourless Oil