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CQP 201-403 structure
CQP 201-403 structure

CQP 201-403

Iupac Name:(2R)-2-amino-3-sulfanylpropanoic acid
CAS No.:52-90-4
Molecular Weight:121.15818
1. Names and Identifiers
1.1 Name
CQP 201-403
1.2 Synonyms

(6aR,10aR,9S)-9-(Diethylsulfamoylamino)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo(4,3-fg)quinoline (6aR,9S,10aR)-9-(diethylsulfamoylamino)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline Cqp-201-403 CQP201-403 HA8AZ8O1QV N,N-Diethyl-N'-[(8alpha)-6-propylergolin-8-yl]sulfamide Sulfamide, N,N-diethyl-N'-((8alpha)-6-propylergolin-8-yl)- Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)- UNII-HA8AZ8O1QV

1.3 CAS No.
52-90-4
1.4 CID
5862
1.5 Molecular Formula
C6H13NS (isomer)
1.6 Inchi
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
1.7 InChkey
XUJNEKJLAYXESH-REOHCLBHSA-N
1.8 Canonical Smiles
C(C(C(=O)O)N)S
1.9 Isomers Smiles
C([C@@H](C(=O)O)N)S
2. Properties
3.1 Melting point
220℃
3.1 Refractive index
8.8 ° (C=8, 1mol/L HCl)
3.1 Vapour pressure
6.73X10-7 mm Hg at 25 °C (est)
3.1 Precise Quality
121.02000
3.1 PSA
102.12000
3.1 logP
0.02840
3. Safety and Handling
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
HA1600000
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:121.15818g/mol
  • Molecular Formula:C6H13NS
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:121.01974964
  • Monoisotopic Mass:121.01974964
  • Complexity:75.3
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:64.3
  • Heavy Atom Count:7
  • 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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