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Carbonic acid, 1-[1-[(dimethylamino)carbonyl]ethenyl]-3-methylbutylmethyl ester structure
Carbonic acid, 1-[1-[(dimethylamino)carbonyl]ethenyl]-3-methylbutylmethyl ester structure

Carbonic acid, 1-[1-[(dimethylamino)carbonyl]ethenyl]-3-methylbutylmethyl ester

Iupac Name:1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CAS No.:54-42-2
Molecular Weight:354.09900
1. Names and Identifiers
1.1 Name
Carbonic acid, 1-[1-[(dimethylamino)carbonyl]ethenyl]-3-methylbutylmethyl ester
1.2 CAS No.
54-42-2
1.3 CID
5905
1.4 Molecular Formula
C24H24N2O4S (isomer)
1.5 Inchi
InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
1.6 InChkey
XQFRJNBWHJMXHO-RRKCRQDMSA-N
1.7 Canonical Smiles
C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O
1.8 Isomers Smiles
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O
2. 3D Conformer
3. Properties
3.1 Melting Point
194°C(lit.)
3.2 Refractive Index
30 ° (C=1, 1mol/L NaOH)
3.3 Alpha
280 o (C=1,1M NAOH)
4. Safety and Handling
4.1 Risk Statements
R45; R46; R61
4.2 Safety Statements
S53-S45
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Germ cell mutagenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H341 Suspected of causing genetic defects

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:354.09900g/mol
  • Molecular Formula:C24H24N2O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1
  • Exact Mass:353.971
  • Monoisotopic Mass:353.971
  • Complexity:386
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:99.1A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:3
  • 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: AAADccBzOAAAAgAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAwCAAACBTjgAYBAAPABgCI AAFWUACAAAAAAAAAAAAIAECBEAIAgAAOQAAPByIDAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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