methyl 4-hydroxy-3,5-dimethoxybenzoate

• ChemBase ID: 6197
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: O=C(OC)c1cc(OC)c(c(c1)OC)O
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3
• InChIKey: ZMXJAEGJWHJMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-3,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 4-hydroxy-3,5-dimethoxybenzoate; syringate
• Synonyms: SYRINGATE; Methyl 4-hydroxy-3,5-dimethoxybenzoate; Syringic acid methyl ester; Methyl 3,5-dimethoxy-4-hydroxybenzoate; Methyl syringate; Methyl 4-hydroxy-3,5-dimethoxybenzoate; METHYL SYRINGATE; 3,5-二甲氧基-4-羟基苯甲酸甲酯

Database IDs

• CAS Number: 884-35-5
• EC Number: 429-050-5
• MDL Number: MFCD00017199
• Beilstein Number: 2217524
• PubChem SID: 99445060; 160969622
• PubChem CID: 70164

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.440139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3573209
• LogD (pH = 7.4): 1.3202522
• Log P: 1.3578149
• Molar Refractivity: 52.9906 cm^3
• Polarizability: 20.469309 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.84
• LOG S: -1.9
• Solubility (Water): 2.64e+00 g/l

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 104-108°C

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: 95+%; 98+%

DETAILS

MP Biomedicals - 05216790

MP Biomedicals Rare Chemical collection

DrugBank - DB08589

Drug information: experimental