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Cas Database

Name	(+)-Di-1,4-toluoyl-D-tartaric acid	EINECS	251-132-2
CAS No.	32634-68-7	Density	1.371 g/cm³
PSA	127.20000	LogP	2.22360
Solubility	112.55mg/L at 25℃	Melting Point	169-171 °C(lit.)
Formula	C₂₀H₁₈O₈	Boiling Point	626.5 °C at 760 mmHg
Molecular Weight	386.358	Flash Point	223.2 °C
Transport Information	N/A	Appearance	off-white crystalline powder
Safety	22-24/25-36/37-26	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
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;	Article Data	6

(+)-Di-1,4-toluoyl-D-tartaric acid Synthetic route

: 32634-66-5, 32634-68-7, 100168-11-4, 104528-81-6
rac-O,O'-di-p-toluoyltartaric acid

: 32634-68-7
(2S,3S)-di-4-toluoyltartaric acid

Conditions

Conditions	Yield
ueber das Cinchonin-Salz;

di-O-p-toluoyl-Dg-tartaric acid-anhydride: di-O-p-toluoyl-Dg-tartaric acid-anhydride

: 32634-68-7
(2S,3S)-di-4-toluoyltartaric acid

Conditions

Conditions	Yield
With water; acetone

: 339546-21-3
(R)-2-cyclopropylaminocyclohexanol di-p-toluoyl-D-tartrate

A: 339546-20-2
(R)-2-cyclopropylaminocyclohexanol

B: 32634-68-7
(2S,3S)-di-4-toluoyltartaric acid

Conditions

Conditions	Yield
With sodium hydroxide In water at 20 - 30℃; for 1h; Product distribution / selectivity;	A n/a B n/a

: (+)-di-O,O'-toluoyl-D-tartaric acid mono-NH4 salt

: 32634-68-7
(2S,3S)-di-4-toluoyltartaric acid

Conditions

Conditions	Yield
With Amberlite 1R In isopropyl alcohol Product distribution / selectivity;
With hydrogenchloride In dichloromethane; water pH=< 0.5; Product distribution / selectivity;

: 72842-25-2
(3S,4S)-2,5-dioxotetrahydrofuran-3,4-diyl bis(4-methylbenzoate)

: 32634-68-7
(2S,3S)-di-4-toluoyltartaric acid

Conditions

Conditions	Yield
With water In toluene for 5h; Reflux; Large scale;	374.4g

: 32634-66-5, 32634-68-7, 100168-11-4, 104528-81-6
rac-O,O'-di-p-toluoyltartaric acid

A: 32634-66-5
Di-p-toluoyl-L-tartaric acid

B: 32634-68-7
(2S,3S)-di-4-toluoyltartaric acid

Conditions

Conditions	Yield
With C22H24N2(2+)*2CF3O3S(1-) In aq. acetate buffer at 20℃; pH=8.1; Resolution of racemate;

: 32634-68-7
(2S,3S)-di-4-toluoyltartaric acid

: 128013-69-4, 130912-52-6, 148553-50-8, 148553-51-9
(R,S)-3-iso-butyl-4-aminobutyric acid

A: (S)-pregabalin O,O'-di-p-toluoyl-(D)-tartrate

B: (R)-pregabalin O,O'-di-p-toluoyl-(D)-tartrate

Conditions

Conditions	Yield
In water; butan-1-ol at 20 - 25℃; Resolution of racemate;	A 98% B n/a

: 753015-44-0
(R)-5-((E)-2-pyrrolidin-3-ylvinyl)pyrimidine

: 32634-68-7
(2S,3S)-di-4-toluoyltartaric acid

: 1228391-41-0
(R)-5-((E)-2-pyrrolidin-3-ylvinyl)pyrimidine mono-di-p-toluoyl-D-tartarate

Conditions

Conditions	Yield
In ethanol Reflux;	96.1%
In ethanol Reflux;	96.1%

: 20431-81-6
rac-trans-2-methylamino-cyclohexanol

: 32634-68-7
(2S,3S)-di-4-toluoyltartaric acid

A: 2C7H15NO*C20H18O8

B: 21651-84-3
trans-2-(methylamino)cyclohexanol

Conditions

Conditions	Yield
In ethanol at 45 - 60℃; for 1h;	A 95% B n/a

: 7-trifluoromethyl-2,3,4,5-tetrahydro-1,5-methylene-1H-3-benzazepine

: 32634-68-7
(2S,3S)-di-4-toluoyltartaric acid

: 873788-21-7
(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

Conditions	Yield
In acetonitrile at 82℃; for 1 - 24h; Product distribution / selectivity;	94%

(+)-Di-1,4-toluoyl-D-tartaric acid Specification

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

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