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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Others  /  Organic Intermediates
4-Chloro-1,2,3,6-tetrahydro-1-(4-methylphenyl)-2,6-dioxo-5-pyrimidinecarboxaldehyde structure
4-Chloro-1,2,3,6-tetrahydro-1-(4-methylphenyl)-2,6-dioxo-5-pyrimidinecarboxaldehyde structure

4-Chloro-1,2,3,6-tetrahydro-1-(4-methylphenyl)-2,6-dioxo-5-pyrimidinecarboxaldehyde

Iupac Name:[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CAS No.:58-97-9
Molecular Weight:324.18
1. Names and Identifiers
1.1 Name
4-Chloro-1,2,3,6-tetrahydro-1-(4-methylphenyl)-2,6-dioxo-5-pyrimidinecarboxaldehyde
1.2 Synonyms

5-Pyrimidinecarboxaldehyde, 4-chloro-1,2,3,6-tetrahydro-1-(4-methylphenyl)-2,6-dioxo-

1.3 CAS No.
58-97-9
1.4 CID
6030
1.5 Molecular Formula
C8H7N3S (isomer)
1.6 Inchi
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
1.7 InChkey
DJJCXFVJDGTHFX-XVFCMESISA-N
1.8 Canonical Smiles
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
1.9 Isomers Smiles
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
2. Properties
3.1 Melting point
202°C (rough estimate)
3.1 Refractive index
1.643
3.1 Precise Quality
324.035858
3.1 PSA
181.12000
3.1 logP
-2.73490
3. Safety and Handling
4.1 Risk Statements
24/25
4.1 Safety Statements
24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
YU8088000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:324.18g/mol
  • Molecular Formula:C8H7N3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:324.03586699
  • Monoisotopic Mass:324.03586699
  • Complexity:517
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:166
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:4
  • 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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