3D Mol Similar

T6903176

Iupac Name：(2S,3S)-2,3-dihydroxybutanedioic acid

CAS No.：147-71-7

Molecular Weight：150.09

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1. Names and Identifiers

1.1 Name: T6903176
1.2 Synonyms: MCULE-3310369323 methyl 4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate MOLPORT-009-565-007 Z740391392 ZINC55974823

1.3 CAS No.: 147-71-7

1.4 CID: 439655

1.5 Molecular Formula: C₁₆H₂₂N₄O₂ (isomer)

1.6 Inchi: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1

1.7 InChkey: FEWJPZIEWOKRBE-LWMBPPNESA-N

1.8 Canonical Smiles: C(C(C(=O)O)O)(C(=O)O)O

1.9 Isomers Smiles: [C@H]([C@@H](C(=O)O)O)(C(=O)O)O

2. Properties

3.1 Melting point: 172-174 °C(lit.)

3.1 Refractive index: -12.5 ° (C=5, H2O)

3.1 PSA: 115.06000

3.1 logP: -2.12260

3. Safety and Handling

4.1 Risk Statements: 36/37/38

4.1 Safety Statements: 26-36/37-37/39-36

4.1 WGK Germany: 3

4.1 RTECS: WW7875000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H318 Causes serious eye damage
Precautionary statement(s)
Prevention	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. P310 Immediately call a POISON CENTER/doctor/\u2026
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：150.09g/mol
Molecular Formula：C_₁₆H_₂₂N_₄O_₂
Compound Is Canonicalized：True
XLogP3-AA：_1.9
Exact Mass：150.01643791
Monoisotopic Mass：150.01643791
Complexity：134
Rotatable Bond Count：3
Hydrogen Bond Donor Count：4
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：115
Heavy Atom Count：10
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

6. Question & Answer

What is the percentage of d-tartaric acid in a mixture of d and l isomers? Jun 07 2021
Specific rotation for pure tartaric acid is − 12 ∘ " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" ? 12 ° ? 12 ° . A mixture of d-l isomers is prepared which has a specific rotation of + 6 ∘ " style="position: relative;" tab...

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