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

3D Mol Similar

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

Iupac Name：(2S)-2,4-diamino-4-oxobutanoic acid

CAS No.：70-47-3

Molecular Weight：132.12

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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.: 70-47-3

1.4 CID: 6267

1.5 Molecular Formula: C₁₁H₁₁N₃ (isomer)

1.6 Inchi: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1

1.7 InChkey: DCXYFEDJOCDNAF-REOHCLBHSA-N

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

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

2. Properties

3.1 Melting point: 235 °C (dec.)(lit.)

3.1 Refractive index: 1.4880 (estimate)

3.1 Vapour pressure: 4.8X10-8 mm Hg at 25 °C (est)

3.1 Precise Quality: 132.05300

3.1 PSA: 106.41000

3.1 logP: -0.32570

3. Safety and Handling

4.1 Risk Statements: 20/21/22-36/37/38

4.1 Safety Statements: 24/25-36-26

4.1 Hazard Class: IRRITANT

4.1 RIDADR: UN 2811 6.1 / PGIII

4.1 WGK Germany: 3

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

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5. Computational chemical data

Molecular Weight：132.12g/mol
Molecular Formula：C_₁₁H_₁₁N_₃
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：132.05349212
Monoisotopic Mass：132.05349212
Complexity：134
Rotatable Bond Count：3
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：106
Heavy Atom Count：9
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

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