503-49-1
CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Solid |
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Melting Point | 105 °C |
Collision Cross Section | 123.66 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
SAFETY INFORMATION
Signal word | Warning |
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Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation |
Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. |
COMPUTED DESCRIPTORS
Molecular Weight | 162.14 g/mol |
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XLogP3 | -1.2 |
Hydrogen Bond Donor Count | 3 |
Hydrogen Bond Acceptor Count | 5 |
Rotatable Bond Count | 4 |
Exact Mass | 162.05282342 g/mol |
Monoisotopic Mass | 162.05282342 g/mol |
Topological Polar Surface Area | 94.8 Ų |
Heavy Atom Count | 11 |
Formal Charge | 0 |
Complexity | 158 |
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
3-hydroxy-3-methylglutaric acid is a dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a hydroxy group, while the other is substituted by a methyl group. It has been found to accumulate in urine of patients suffering from HMG-CoA lyase (3-hydroxy-3-methylglutaryl-CoA lyase, EC 4.1.3.4) deficiency. It occurs as a plant metabolite in Crotalaria dura. It has a role as an antimetabolite, an anticholesteremic drug, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a human metabolite and a plant metabolite. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a tertiary alcohol. It is functionally related to a glutaric acid. It is a conjugate acid of a 3-hydroxy-3-methylglutarate(1-).