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CAS No.: | 32634-68-7 |
---|---|
Name: | 2,3-Di-O-para-toluoyl-D-tartaric acid |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C20H18O8 |
Molecular Weight: | 386.358 |
Synonyms: | Butanedioicacid,2,3-bis[(4-methylbenzoyl)oxy]-,[S-(R*,R*)]-;Tartaric acid,di-p-toluate, (+)- (8CI);p-Toluic acid, diester with D-tartaric acid (7CI);(2S,3S)-2,3-Bis[(4-methylbenzoyl)oxy]succinic acid; |
EINECS: | 251-132-2 |
Density: | 1.371 g/cm3 |
Melting Point: | 169-171 °C(lit.) |
Boiling Point: | 626.5 °C at 760 mmHg |
Flash Point: | 223.2 °C |
Solubility: | 112.55mg/L at 25℃ |
Appearance: | off-white crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 22-24/25-36/37-26 |
PSA: | 127.20000 |
LogP: | 2.22360 |
rac-O,O'-di-p-toluoyltartaric acid
(2S,3S)-di-4-toluoyltartaric acid
Conditions | Yield |
---|---|
ueber das Cinchonin-Salz; |
(2S,3S)-di-4-toluoyltartaric acid
Conditions | Yield |
---|---|
With water; acetone |
(R)-2-cyclopropylaminocyclohexanol di-p-toluoyl-D-tartrate
A
(R)-2-cyclopropylaminocyclohexanol
B
(2S,3S)-di-4-toluoyltartaric acid
Conditions | Yield |
---|---|
With sodium hydroxide In water at 20 - 30℃; for 1h; Product distribution / selectivity; | A n/a B n/a |
(2S,3S)-di-4-toluoyltartaric acid
Conditions | Yield |
---|---|
With Amberlite 1R In isopropyl alcohol Product distribution / selectivity; | |
With hydrogenchloride In dichloromethane; water pH=< 0.5; Product distribution / selectivity; |
(3S,4S)-2,5-dioxotetrahydrofuran-3,4-diyl bis(4-methylbenzoate)
(2S,3S)-di-4-toluoyltartaric acid
Conditions | Yield |
---|---|
With water In toluene for 5h; Reflux; Large scale; | 374.4g |
rac-O,O'-di-p-toluoyltartaric acid
A
Di-p-toluoyl-L-tartaric acid
B
(2S,3S)-di-4-toluoyltartaric acid
Conditions | Yield |
---|---|
With C22H24N2(2+)*2CF3O3S(1-) In aq. acetate buffer at 20℃; pH=8.1; Resolution of racemate; |
(2S,3S)-di-4-toluoyltartaric acid
(R,S)-3-iso-butyl-4-aminobutyric acid
Conditions | Yield |
---|---|
In water; butan-1-ol at 20 - 25℃; Resolution of racemate; | A 98% B n/a |
(R)-5-((E)-2-pyrrolidin-3-ylvinyl)pyrimidine
(2S,3S)-di-4-toluoyltartaric acid
(R)-5-((E)-2-pyrrolidin-3-ylvinyl)pyrimidine mono-di-p-toluoyl-D-tartarate
Conditions | Yield |
---|---|
In ethanol Reflux; | 96.1% |
In ethanol Reflux; | 96.1% |
rac-trans-2-methylamino-cyclohexanol
(2S,3S)-di-4-toluoyltartaric acid
B
trans-2-(methylamino)cyclohexanol
Conditions | Yield |
---|---|
In ethanol at 45 - 60℃; for 1h; | A 95% B n/a |
(2S,3S)-di-4-toluoyltartaric acid
(1S,8R)-(+)-4-trifluoromethyl-10-azatricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene di-p-toluoyl-D-(-)-tartaric acid salt
Conditions | Yield |
---|---|
In acetonitrile at 82℃; for 1 - 24h; Product distribution / selectivity; | 94% |
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The CAS registry number of (-)-Di-p-toluoyl-L-trataric acid is 32634-68-7. The IUPAC name systematic name is (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid. Its EINECS registry number is 251-132-2. In addition, the molecular formula is C20H18O8 and the molecular weight is 386.35. It is a kind of white to light yellow crystal powder and belongs to the classes of Pharmaceutical Intermediates; Fine Chemical & Intermediates; Chiral Compounds; Miscellaneous; Carboxylic Acids (Chiral); Chiral Building Blocks; Optical Resolution; Synthetic Organic Chemistry; Hydroxy Acids & Deriv.; Chiral Compound.
Physical properties about (-)-Di-p-toluoyl-L-trataric acid are: (1)ACD/LogP: 6.74; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 1.42; (6)ACD/BCF (pH 7.4): 1.39; (7)ACD/KOC (pH 5.5): 2.02; (8)ACD/KOC (pH 7.4): 1.97; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 105.2 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 95.96 cm3; (15)Molar Volume: 281.6 cm3; (16)Polarizability: 38.04 ×10-24cm3; (17)Surface Tension: 60.4 dyne/cm; (18)Density: 1.371 g/cm3; (19)Flash Point: 223.2 °C; (20)Enthalpy of Vaporization: 97.48 kJ/mol; (21)Boiling Point: 626.5 °C at 760 mmHg; (22)Vapour Pressure: 1.47E-16 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing and gloves. And you should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition, do not breathe dust.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccc(cc1)C)C(=O)O)c2ccc(cc2)C
(2)InChI: InChI=1/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
(3)InChIKey: CMIBUZBMZCBCAT-HOTGVXAUBA