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53587-33-0

53587-33-0 structural image
Product Name: 4-HYDROXY-3-METHOXYPHENYLACETIC-2,2-D2 ACID
Formula: C9H8D2O4
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description White solid; [Merck Index] White to pale brown crystalline powder; [Alfa Aesar MSDS]
Melting Point 138 - 140 °C
Solubility 17 mg/mL
Vapor Pressure 0.00000823 [mmHg]
LogP 0.33
Collision Cross Section 134.15 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Kovats Retention Index 1633 1659 1685 1657
Chemical Classes Biological Agents -> Other Biomolecules

COMPUTED DESCRIPTORS

Molecular Weight 182.17 g/mol
XLogP3 0.4
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 3
Exact Mass 182.05790880 g/mol
Monoisotopic Mass 182.05790880 g/mol
Topological Polar Surface Area 66.8 Ų
Heavy Atom Count 13
Formal Charge 0
Complexity 181
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Homovanillic acid is a monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite. It has a role as a human metabolite and a mouse metabolite. It is a member of guaiacols and a monocarboxylic acid. It is functionally related to a (3,4-dihydroxyphenyl)acetic acid. It is a conjugate acid of a homovanillate.