106210-02-0
Product Name:
HYDROTRIS(3-PHENYLPYRAZOL-1-YL)BORATE THALLIUM SALT
Formula:
C27H22BN6O3Tl
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid; [Merck Index] White powder; [MSDSonline] |
|---|---|
| Color/Form | Needles from methanol/ethyl acetate |
| Melting Point | 183-184.5 °C |
| Solubility | Water solubility = 1.5X10+5 mg/l @ 21 °C |
| Vapor Pressure | 0.00000001 [mmHg] |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| Dissociation Constants | K = 7.1X10-5 at 14.1 °C |
| Collision Cross Section | 149.5 Ų [M+H]+ [CCS Type: DT, Method: stepped-field] |
| Other Experimental Properties | SUBLIMES; SPECIFIC OPTICAL ROTATION: -161 °C/D (C= 0.57 IN METHANOL), -183.8 DEG @ 18 °C/D (C= 4.03 IN WATER) |
| Chemical Classes | Other Classes -> Organic Acids |
COMPUTED DESCRIPTORS
| Molecular Weight | 174.15 g/mol |
|---|---|
| XLogP3 | -1.7 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 174.05282342 g/mol |
| Monoisotopic Mass | 174.05282342 g/mol |
| Topological Polar Surface Area | 98 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 222 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| 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
Shikimic acid is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid substituted by hydroxy groups at positions 3, 4 and 5 (the 3R,4S,5R stereoisomer). It is an intermediate metabolite in plants and microorganisms. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a cyclohexenecarboxylic acid, a hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a shikimate.