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L-Proline,1-[[[(1R,4S)-4-(6-amino-9H-purin-9-yl)-2-cyclopenten-1-yl]methoxy]phenoxyphosphinyl]-, methyl ester structure
L-Proline,1-[[[(1R,4S)-4-(6-amino-9H-purin-9-yl)-2-cyclopenten-1-yl]methoxy]phenoxyphosphinyl]-, methyl ester structure

L-Proline,1-[[[(1R,4S)-4-(6-amino-9H-purin-9-yl)-2-cyclopenten-1-yl]methoxy]phenoxyphosphinyl]-, methyl ester

Iupac Name:1H-indole-2,3-dione
CAS No.:91-56-5
Molecular Weight:147.1308
1. Names and Identifiers
1.1 Name
L-Proline,1-[[[(1R,4S)-4-(6-amino-9H-purin-9-yl)-2-cyclopenten-1-yl]methoxy]phenoxyphosphinyl]-, methyl ester
1.2 CAS No.
91-56-5
1.3 CID
7054
1.4 Molecular Formula
C17H25NO5S2 (isomer)
1.5 Inchi
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
1.6 InChkey
JXDYKVIHCLTXOP-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C2C(=C1)C(=O)C(=O)N2
1.8 Isomers Smiles
C1=CC=C2C(=C1)C(=O)C(=O)N2
2. 3D Conformer
3. Properties
3.1 Melting Point
193-195℃
3.2 Refractive Index
1.661
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 HazardClass
6.1(b)
4.4 PackingGroup
III
4.5 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:147.1308g/mol
  • Molecular Formula:C17H25NO5S2
  • XLogP3-AA:0.8
  • Exact Mass:147.032028
  • Monoisotopic Mass:147.032028
  • Complexity:212
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:46.2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • 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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