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1R-0129 structure
1R-0129 structure

1R-0129

Iupac Name:5-ethylpyridine-2,3-dicarboxylic acid
CAS No.:102268-15-5
Molecular Weight:195.174
1. Names and Identifiers
1.1 Name
1R-0129
1.2 Synonyms

4-{[1,1'-biphenyl]-4-yl}-2-(3-fluoro-4-iodophenyl)pyrimidine AKOS005083589 MOLPORT-002-860-265 ZINC12960606

1.3 CAS No.
102268-15-5
1.4 CID
113606
1.5 Molecular Formula
C15H21CLN3O7P (isomer)
1.6 Inchi
InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)
1.7 InChkey
MTAVBTGOXNGCJR-UHFFFAOYSA-N
1.8 Canonical Smiles
CCC1=CC(=C(N=C1)C(=O)O)C(=O)O
1.9 Isomers Smiles
CCC1=CC(=C(N=C1)C(=O)O)C(=O)O
2. Properties
3.1 Melting Point
152-154°C
3.2 Vapour
7.59E-08mmHg at 25°C
3.3 Refractive Index
1.595
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S36
4.3 HazardClass
IRRITANT
4.4 Transport
UN 2811 6.1 / PGIII
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)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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:195.174g/mol
  • Molecular Formula:C15H21CLN3O7P
  • Compound Is Canonicalized:True
  • XLogP3-AA:1
  • Exact Mass:195.05315777
  • Monoisotopic Mass:195.05315777
  • Complexity:241
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87.5
  • Heavy Atom Count:14
  • 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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