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Home> Encyclopedia >Organic Acid>Pharmaceutical Intermediates>Organic Intermediate
(+)-Dibenzoyl-D-tartaric acid structure
(+)-Dibenzoyl-D-tartaric acid structure

(+)-Dibenzoyl-D-tartaric acid

Iupac Name:(2S,3S)-2,3-dibenzoyloxybutanedioic acid
CAS No.: 17026-42-5
Molecular Weight:358.29896
Modify Date.: 2022-11-01 05:02
Introduction: (+)-Dibenzoyl-D-tartaric acid is a reagent used to produce chiral salts. (+)-Dibenzoyl-D-tartaric acid Preparation Products And Raw materials Preparation Products View more+
1. Names and Identifiers
1.1 Name
(+)-Dibenzoyl-D-tartaric acid
1.2 Synonyms

(+)-2,3-DIBENZOYL-D-TARTARIC ACID (+)-Dibenzoyl-D-tartaric acid monohydrate (+)-O,O'-Dibenzoyl-D-tartaric acid (2S,3S)-(+)-DIBENZOYL-D-TARTARIC ACID (2S,3S)-(+)-DI-O-BENZOYLTARTARIC ACID (2S,3S)-2,3-BIS-BENZOYLOXY-SUCCINIC ACID 2,3-bis(benzoyloxy)butanedioic acid 2,3-Bis(benzoyloxy)succinic acid Butanedioic acid, 2,3-bis(benzoyloxy)- D-DBTA D-DIBENZOYL TARTARIC ACID DIBENZOYL D-TATARIC ACID DIBENZOYL-D-TARARIC ACID Dibenzoyl-D-tartaric acid Dibenzoyl-D-tartric Acid dibenzoyl-L-tartaric acid Dibenzoyltartaricanhydride di-O-benzoyl-D-tartaric acid D-TARTARIC ACID 2,3-DIBENZOATE D-TARTARIC ACID 2,3-DIBENZOYL ESTER D-TARTARIC ACID DIBENZOATE EINECS 241-097-1 MFCD00063222 Tartaric acid, dibenzoate

1.3 CAS No.
17026-42-5
1.4 CID
1550213
1.5 EINECS(EC#)
241-097-1
1.6 Molecular Formula
C18H14O8 (isomer)
1.7 Inchi
InChI=1S/C18H14O8/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)/t13-,14-/m0/s1
1.8 InChkey
YONLFQNRGZXBBF-KBPBESRZSA-N
1.9 Canonical Smiles
C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
1.10 Isomers Smiles
C1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
2. Properties
2.1 Density
1.438
2.1 Melting point
150-155℃
2.1 Boiling point
606.6 oC at 760 mmHg
2.1 Refractive index
1.667
2.1 Flash Point
221.8 oC
2.1 Precise Quality
358.06900
2.1 PSA
127.20000
2.1 logP
1.60680
2.1 Appearance
odorless white or yellow powder
2.2 Storage
Ambient temperatures.
2.3 Chemical Properties
white to light yellow crystal powde
2.4 Color/Form
White to Yellow Solid
2.5 pKa
1.85±0.25(Predicted)
2.6 Water Solubility
insoluble
2.7 StorageTemp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
3.1 Usage
(+)-Dibenzoyl-D-tartaric acid is a reagent used to produce chiral salts. (+)-Dibenzoyl-D-tartaric acid Preparation Products And Raw materials Preparation Products
4. Safety and Handling
4.1 Symbol
GHS07
4.1 Hazard Codes
Xi
4.1 Signal Word
Warning
4.1 Risk Statements
R36
4.1 Safety Statements
S26;S37/39
4.1 Hazard Declaration
H319
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
3
4.1 Sensitive
Hygroscopic
4.2 Specification

The (+)-Dibenzoyl-D-tartaric acid, with its CAS registry number 17026-42-5, has the IUPAC name of 2,3-dibenzoyloxybutanedioic acid. For being a kind of white to light yellow crystal powder, it is sensitive and hygroscopic and is also insoluble in water. As to its usage, it is usually applied as the intermediate of anthelmintic levamisol, with its product categories including Pharmaceutical Intermediates; Fine Chemical & Intermediates; Chiral Compounds; Substrates; chiral; Chiral chemicals; Hydroxy acids & Deriv.; Chiral Compound.

The characteristics of this chemical are as below: (1)ACD/LogP: 5.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 105.2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 86.31 cm3; (15)Molar Volume: 249.1 cm3; (16)Polarizability: 34.21×10-24 cm3; (17)Surface Tension: 65.9 dyne/cm; (18)Density: 1.438 g/cm3; (19)Flash Point: 221.8 °C; (20)Enthalpy of Vaporization: 94.8 kJ/mol; (21)Boiling Point: 606.6 °C at 760 mmHg; (22)Vapour Pressure: 1.45E-15 mmHg at 25°C; (23)Exact Mass: 358.068867; (24)MonoIsotopic Mass: 358.068867; (25)Topological Polar Surface Area: 127; (26)Heavy Atom Count: 26; (27)Complexity: 483.

When you are dealing with this chemical, you should be cautious. This chemical is irritating to eyes and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
(2)InChI: InChI=1S/C18H14O8/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)
(3)InChIKey: YONLFQNRGZXBBF-UHFFFAOYSA-N?

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Usage
For chiral resolution(+)-Dibenzoyl-D-tartaric acid is used as a reagent in the preparation of chiral salts. It also serves as a reagent for chiral resolution of amino compounds.
9.1 BRN
2227343
9.2 Chemical Properties
white to light yellow crystal powde
9.3 Uses
Reagent used to produce chiral salts.
10. Computational chemical data
  • Molecular Weight: 358.29896g/mol
  • Molecular Formula: C18H14O8
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.6
  • Exact Mass: 358.06886740
  • Monoisotopic Mass: 358.06886740
  • Complexity: 483
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 127
  • Heavy Atom Count: 26
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIwCIAABgCIAiDSCAICAAAkAAAIiAFACMgJJjaANRyCcQAl4AELqYfLyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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