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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Vitamins, Amino Acids and Coenzymes  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
2-[6,7-Dihydro-1-(methylthio)-5H-cyclopenta[c]pyridin-3-yl]-1H-indole structure
2-[6,7-Dihydro-1-(methylthio)-5H-cyclopenta[c]pyridin-3-yl]-1H-indole structure

2-[6,7-Dihydro-1-(methylthio)-5H-cyclopenta[c]pyridin-3-yl]-1H-indole

Iupac Name:(2R)-2-acetamido-3-sulfanylpropanoic acid
CAS No.:616-91-1
Molecular Weight:163.19500
1. Names and Identifiers
1.1 Name
2-[6,7-Dihydro-1-(methylthio)-5H-cyclopenta[c]pyridin-3-yl]-1H-indole
1.2 Synonyms

1H-Indole, 2-[6,7-dihydro-1-(methylthio)-5H-cyclopenta[c]pyridin-3-yl]- 2-(1-Methylthio-6,7-dihydro-5H-[2]pyrindin-3-yl)-1H-indole

1.3 CAS No.
616-91-1
1.4 CID
12035
1.5 Molecular Formula
C11H11N3 (isomer)
1.6 Inchi
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
1.7 InChkey
PWKSKIMOESPYIA-BYPYZUCNSA-N
1.8 Canonical Smiles
CC(=O)NC(CS)C(=O)O
1.9 Isomers Smiles
CC(=O)N[C@@H](CS)C(=O)O
2. Properties
3.1 Melting point
106-108°C(lit.)
3.1 Refractive index
24 ° (C=JPC Method)
3.1 Vapour pressure
1.1X10-5 mm Hg at 25 °C /Estimated/
3.1 Precise Quality
163.03000
3.1 PSA
105.20000
3.1 logP
-0.10360
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S22-S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
HA1660000
4. 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

5. Computational chemical data
  • Molecular Weight:163.19500g/mol
  • Molecular Formula:C11H11N3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:163.03031432
  • Monoisotopic Mass:163.03031432
  • Complexity:148
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:67.4
  • Heavy Atom Count:10
  • 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
6. Question & Answer
  • Cysteine is a semi-essential amino acid. It’s considered semi-essential because your body can produce it from other amino acids, namely methionine and serine. It becomes essential only when the dietary intake of methionine and serine is low. Cysteine is found in most high-protein foods, such ...
  • N-acetyl cysteine (NAC), as a nutritional supplement, is a greatly applied antioxidant in vivo and in vitro. N-Acetyl Cysteine is a precursor of L-cysteine that results in glutathione elevation biosynthesis. It acts directly as a scavenger of free radicals, especially oxygen radicals. N-Acetyl Cyst...
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