(2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid

• ChemBase ID: 65918
• Molecular Formular: C6H8O5
• Molecular Mass: 160.12472
• Monoisotopic Mass: 160.03717336
• SMILES: [C@H]1([C@H](O1)C(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)O
• InChI: InChI=1S/C6H8O5/c1-2-10-6(9)4-3(11-4)5(7)8/h3-4H,2H2,1H3,(H,7,8)/t3-,4-/m0/s1
• InChIKey: MWMZDXCRDIBPCO-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid
• IUPAC Traditional name: (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid
• Synonyms: (2S,3S)-3-(Ethoxycarbonyl)-oxirane-2-carboxylic acid

Database IDs

• CAS Number: 89886-73-7
• MDL Number: MFCD18829018
• PubChem SID: 162031657
• PubChem CID: 11030109

CALCULATED PROPERTIES

• Acid pKa: 3.3033304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3440883
• LogD (pH = 7.4): -3.5897877
• Log P: -0.1643943
• Molar Refractivity: 32.221 cm^3
• Polarizability: 13.290021 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%