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Home> Encyclopedia >   /  Acidity Regulators  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Other Chemicals
T6903176 structure
T6903176 structure

T6903176

Iupac Name:(2S,3S)-2,3-dihydroxybutanedioic acid
CAS No.:147-71-7
Molecular Weight:150.09
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

5. Computational chemical data
  • Molecular Weight:150.09g/mol
  • Molecular Formula:C16H22N4O2
  • 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
  • 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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