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Home> Hot Product Listed 1   > 1(2H)-Pyrimidinepropanoicacid, 3,4-dihydro-5-nitro-2,4-dioxo-
5630-53-5 structure

1(2H)-Pyrimidinepropanoicacid, 3,4-dihydro-5-nitro-2,4-dioxo-

Iupac Name:(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CAS No.:5630-53-5
Molecular Weight:312.44600
Molecular Formula:C38H56O13 (isomer)
Names and Identifiers
Synonyms

1(2H)-Pyrimidinepropionicacid, 3,4-dihydro-5-nitro-2,4-dioxo- (7CI,8CI) NSC 74248

Inchi
InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1
InChkey
WZDGZWOAQTVYBX-XOINTXKNSA-N
Canonical Smiles
CC1CC2=C(CCC(=O)C2)C3C1C4CCC(C4(CC3)C)(C#C)O
Isomers Smiles
C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O
Properties
Density
1.02
Melting Point
169 °C
Refractive Index
105 ° (C=0.54, CH2Cl2/Et2O)
Flash Point
289.4°C
Safety and Handling
Risk Statements
R51/53
Safety Statements
S22-S24/25-S61
Transport
UN 3077 9/PG 3
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:312.44600g/mol
  • Molecular Formula:C38H56O13
  • Compound Is Canonicalized:True
  • Exact Mass:312.209
  • Monoisotopic Mass:312.209
  • Complexity:636
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:6
  • 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: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgDI GoBQAAgAAAAgAAAACAEAAAgAABIAAAAAQAAEgAAIAAOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAA AA==
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