ethyl 3-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate

• ChemBase ID: 276088
• Molecular Formular: C12H15BrO4
• Molecular Mass: 303.1491
• Monoisotopic Mass: 302.01537096
• SMILES: c1(C(CC(=O)OCC)O)c(ccc(c1)Br)OC
• Canonical SMILES: CCOC(=O)CC(c1cc(Br)ccc1OC)O
• InChI: InChI=1S/C12H15BrO4/c1-3-17-12(15)7-10(14)9-6-8(13)4-5-11(9)16-2/h4-6,10,14H,3,7H2,1-2H3
• InChIKey: BHJUSVUEVLMEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
• IUPAC Traditional name: ethyl 3-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
• Synonyms: ethyl 3-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate

Database IDs

• MDL Number: MFCD17475929
• PubChem SID: 164331998
• PubChem CID: 24776950

CALCULATED PROPERTIES

• Acid pKa: 13.904156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0944426
• LogD (pH = 7.4): 2.0944424
• Log P: 2.0944426
• Molar Refractivity: 66.9318 cm^3
• Polarizability: 26.334742 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.548

Product Information

• Purity: 95%