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CAS No.: | 80822-15-7 |
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Name: | (+)-Dibenzoyl-D-tartaric acid monohydrate |
Molecular Structure: | |
Formula: | C18H14O8.H2O |
Molecular Weight: | 376.32 |
Synonyms: | Butanedioicacid, 2,3-bis(benzoyloxy)-, monohydrate, (2S,3S)- (9CI); |
EINECS: | 241-097-1 |
Melting Point: | 150-153 °C |
Boiling Point: | 606.6 °C at 760 mmHg |
Flash Point: | 221.8 °C |
Solubility: | Soluble in methanol. Slightly soluble in water. |
Appearance: | white to light yellow crystal powder |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 37/39-26 |
PSA: | 136.43000 |
LogP: | 1.54250 |
Conditions | Yield |
---|---|
Reflux; optical yield given as %ee; | 87% |
Conditions | Yield |
---|---|
In methanol for 3h; Reflux; Resolution of racemate; | 83% |
(+)-dibenzoyl-D-tartaric acid monohydrate
Conditions | Yield |
---|---|
In ethyl acetate; acetone | |
In ethyl acetate; acetone |
2-bromophenylacetic acid
copper(II) acetate monohydrate
(+)-dibenzoyl-D-tartaric acid monohydrate
Conditions | Yield |
---|---|
In acetonitrile to soln. D-O,O'-dibenzoyltartaric acid*H2O and α-halocarboxylic acid in MeCN at 40°C was added Cu(OAc)2*H2O, mixt. was stirred for 7 days; ppt. was filtered, washed with MeCN, air-dried overnight at room temp.; elem. anal.; |
2-bromo-2-(4-chlorophenyl)acetic acid
copper(II) acetate monohydrate
(+)-dibenzoyl-D-tartaric acid monohydrate
acetonitrile
Conditions | Yield |
---|---|
In acetonitrile to soln. D-O,O'-dibenzoyltartaric acid*H2O and α-halocarboxylic acid in MeCN at 40°C was added Cu(OAc)2*H2O, mixt. was stirred for 7 days; ppt. was filtered, washed with MeCN, air-dried overnight at room temp.; elem. anal.; |
copper(II) acetate monohydrate
rac-α-chloro-2-chlorophenylacetic acid
(+)-dibenzoyl-D-tartaric acid monohydrate
acetonitrile
Conditions | Yield |
---|---|
In acetonitrile to soln. D-O,O'-dibenzoyltartaric acid*H2O and α-halocarboxylic acid in MeCN at 40°C was added Cu(OAc)2*H2O, mixt. was stirred for 7-14 days; ppt. was filtered, washed with MeCN, air-dried overnight at room temp.; elem. anal.; |
copper(II) acetate monohydrate
(+)-dibenzoyl-D-tartaric acid monohydrate
acetonitrile
Conditions | Yield |
---|---|
In acetonitrile to soln. D-O,O'-dibenzoyltartaric acid*H2O and α-halocarboxylic acid in MeCN at 40°C was added Cu(OAc)2*H2O, mixt. was stirred for 7-14 days; ppt. was filtered, washed with MeCN, air-dried overnight at room temp.; elem. anal.; |
(R)-α-bromo-2-chlorophenylacetic acid
copper(II) acetate monohydrate
(+)-dibenzoyl-D-tartaric acid monohydrate
Conditions | Yield |
---|---|
In ethanol; water EtOH-H2O (3:1), 40°C, 1 day; cooling to -10°C; elem. anal.; |
(R)-α-bromo-2-chlorophenylacetic acid
copper(II) acetate monohydrate
(+)-dibenzoyl-D-tartaric acid monohydrate
acetonitrile
Conditions | Yield |
---|---|
In acetonitrile to soln. D-O,O'-dibenzoyltartaric acid*H2O and α-halocarboxylic acid in MeCN at 40°C was added Cu(OAc)2*H2O, mixt. was stirred for 30 min; |
α-bromo-2-chlorophenyl acetic acid
copper(II) acetate monohydrate
(+)-dibenzoyl-D-tartaric acid monohydrate
acetonitrile
Conditions | Yield |
---|---|
In acetonitrile soln. D-O,O'-dibenzoyltartaric acid*H2O, α-halocarboxylic acid, and Cu(OAc)2*H2O in MeCN was stirred at 25-50°C for 7 days; ppt. was filtered, washed with MeCN, air-dried overnight at room temp.; elem. anal.; | |
In water; acetonitrile soln. D-O,O'-dibenzoyltartaric acid*H2O, α-halocarboxylic acid, and Cu(OAc)2*H2O in aq. MeCN was stirred at 40°C for 5 days; ppt. was filtered, washed with MeCN, air-dried overnight at room temp.; |
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The ( )-Dibenzoyl-D-tartaricacidmonohydrate, with the CAS registry number 80822-15-7, is also known as (2S,3S)-2,3-Bis(benzoyloxy)succinic acid hydrate (1:1). It belongs to the product categories of Pharmaceutical Intermediates; Fine Chemical & Intermediates; Chiral; API; Carboxylic Acids (Chiral); Chiral Building Blocks; for Resolution of Bases; Optical Resolution; Synthetic Organic Chemistry; Chiral Chemicals; Hydroxy Acids & Deriv.; Chiral Compound. Its EINECS registry number is 241-097-1. This chemical's molecular formula is C18H16O9 and molecular weight is 376.31. What's more, its IUPAC name is called (2S,3S)-2,3-Dibenzoyloxybutanedioic acid hydrate. It should be stored in a cool, dry and well-ventilated place.
Physical properties about ( )-Dibenzoyl-D-tartaricacidmonohydrate are: (1)ACD/LogP: 5.82; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 105.2 Å2; (7)Flash Point: 221.8 °C; (8)Enthalpy of Vaporization: 94.8 kJ/mol; (9)Boiling Point: 606.6 °C at 760 mmHg; (10)Vapour Pressure: 1.45E-15 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c2ccccc2.O
(2) InChI: InChI=1S/C18H14O8.H2O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;/h1-10,13-14H,(H,19,20)(H,21,22);1H2/t13-,14-;/m0./s1
(3) InChIKey: DXDIHODZARUBLA-IODNYQNNSA-N