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Home> Encyclopedia >   /  Vitamins, Amino Acids and Coenzymes  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals
CID 68784419 structure
CID 68784419 structure

CID 68784419

Iupac Name:(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CAS No.:3262-72-4
Molecular Weight:205.21
1. Names and Identifiers
1.1 Name
CID 68784419
1.2 Synonyms

2-(trifluoromethyl)imidazo[1,2-a]pyridine-6-carbonitrile 2169364-24-1

1.3 CAS No.
3262-72-4
1.4 CID
98766
1.5 Molecular Formula
C13H12N2O3S (isomer)
1.6 Inchi
InChI=1S/C8H15NO5/c1-8(2,3)14-7(13)9-5(4-10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12)/t5-/m0/s1
1.7 InChkey
FHOAKXBXYSJBGX-YFKPBYRVSA-N
1.8 Canonical Smiles
CC(C)(C)OC(=O)NC(CO)C(=O)O
1.9 Isomers Smiles
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
91 °C (dec.)(lit.)
3.2 Refractive Index
-4 ° (C=1, AcOH)
3.3 Alpha
-7.5 o (C=2, WATER)
4. Safety and Handling
4.1 Risk Statements
20/21/22-36/37/38
4.2 Safety Statements
24/25-36-26
4.3 Transport
OTH
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:205.21g/mol
  • Molecular Formula:C13H12N2O3S
  • Compound Is Canonicalized:True
  • Exact Mass:205.095
  • Monoisotopic Mass:205.095
  • Complexity:220
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:95.9A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:1
  • 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: AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADGzhgAYCCALABgAI AACQGAAAAAAAAAAAAIGIAAECEAQAACAIQAABNgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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