methyl 5-(acetyloxy)-3,4-dihydroxy-1H-pyrrole-2-carboxylate

• ChemBase ID: 295541
• Molecular Formular: C8H9NO6
• Molecular Mass: 215.16016
• Monoisotopic Mass: 215.04298701
• SMILES: CC(=O)Oc1c(c(c([nH]1)C(=O)OC)O)O
• Canonical SMILES: COC(=O)c1[nH]c(c(c1O)O)OC(=O)C
• InChI: InChI=1S/C8H9NO6/c1-3(10)15-7-6(12)5(11)4(9-7)8(13)14-2/h9,11-12H,1-2H3
• InChIKey: DJQNITVOCOTWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(acetyloxy)-3,4-dihydroxy-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-(acetyloxy)-3,4-dihydroxy-1H-pyrrole-2-carboxylate
• Synonyms: 3,4-Dihydroxypyrrole-2,5-dicarboxylic acid dimethyl ester; Dimethyl 3,4-dihydroxypyrrole-2,5-dicarboxylate; 3,4-二氢吡咯-2,5-乙二酸二甲酯

Database IDs

• CAS Number: 1632-19-5
• MDL Number: MFCD00276587
• PubChem SID: 180681072
• PubChem CID: 54742951

CALCULATED PROPERTIES

• Acid pKa: 8.415665
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3655252
• LogD (pH = 7.4): 1.3278505
• Log P: 1.3660294
• Molar Refractivity: 47.0671 cm^3
• Polarizability: 18.376196 Å^3
• Polar Surface Area: 108.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-212°C
• Boiling Point: 268-272°C
• Flash Point: >110°C(230°F)
• Density: 1.248

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%