hydrate methyl 2-hydroxy-5-(2-oxoacetyl)benzoate

• ChemBase ID: 66240
• Molecular Formular: C10H10O6
• Molecular Mass: 226.1828
• Monoisotopic Mass: 226.04773804
• SMILES: C(=O)(C=O)c1cc(c(cc1)O)C(=O)OC.O
• Canonical SMILES: COC(=O)c1cc(ccc1O)C(=O)C=O.O
• InChI: InChI=1S/C10H8O5.H2O/c1-15-10(14)7-4-6(9(13)5-11)2-3-8(7)12;/h2-5,12H,1H3;1H2
• InChIKey: DREKEUSJTBCXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate methyl 2-hydroxy-5-(2-oxoacetyl)benzoate; methyl 2-hydroxy-5-(2-oxoacetyl)benzoate hydrate
• IUPAC Traditional name: hydrate methyl 2-hydroxy-5-(2-oxoacetyl)benzoate; methyl 2-hydroxy-5-(2-oxoacetyl)benzoate hydrate
• Synonyms: 3-Carbomethoxy-4-hydroxyphenylglyoxal hydrate 95%; 3-Carbomethoxy-4-hydroxyphenylglyoxal hydrate

Database IDs

• CAS Number: 29754-58-3
• MDL Number: MFCD08272325
• PubChem SID: 162031979
• PubChem CID: 44118540

CALCULATED PROPERTIES

• Acid pKa: 7.837375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9685012
• LogD (pH = 7.4): 1.8366883
• Log P: 1.9704757
• Molar Refractivity: 51.3233 cm^3
• Polarizability: 19.26561 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%