3,4-dimethyl 5-hydroxy-2,6-dimethylpyridine-3,4-dicarboxylate

• ChemBase ID: 298111
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: Cc1c(c(c(c(n1)C)O)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C(=O)OC)c(C)nc(c1O)C
• InChI: InChI=1S/C11H13NO5/c1-5-7(10(14)16-3)8(11(15)17-4)9(13)6(2)12-5/h13H,1-4H3
• InChIKey: RMMSVQMRXGJMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl 5-hydroxy-2,6-dimethylpyridine-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-dimethyl 5-hydroxy-2,6-dimethylpyridine-3,4-dicarboxylate
• Synonyms: 5-Hydroxy-2,6-dimethylpyridine-3,4-dicarboxylic acid dimethyl ester; Dimethyl 5-hydroxy-2,6-dimethylpyridine-3,4-dicarboxylate; 5-羟基-2,6-二甲基吡啶-3,4-二羧酸二甲酯

Database IDs

• MDL Number: MFCD17015032
• PubChem SID: 180683642
• PubChem CID: 24976580

CALCULATED PROPERTIES

• Acid pKa: 9.872204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3579699
• LogD (pH = 7.4): 1.369645
• Log P: 1.3717023
• Molar Refractivity: 59.1156 cm^3
• Polarizability: 22.539724 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%