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4-Pyrimidinecarboxylic acid, 2-[(2-methyl-4-thiazolyl)methyl]- structure

4-Pyrimidinecarboxylic acid, 2-[(2-methyl-4-thiazolyl)methyl]- structure

4-Pyrimidinecarboxylic acid, 2-[(2-methyl-4-thiazolyl)methyl]-

Iupac Name：diethyl 2-(3-methylbutylidene)propanedioate

CAS No.: 51615-30-6

Molecular Weight：228.288

Modify Date.: 2022-02-11 18:53

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1. Names and Identifiers

1.1 Name: 4-Pyrimidinecarboxylic acid, 2-[(2-methyl-4-thiazolyl)methyl]-
1.2 Synonyms: 2-((2-Methylthiazol-4-yl)methyl)pyrimidine-4-carboxylic acid

1.3 CAS No.: 51615-30-6

1.4 CID: 232492

1.5 Molecular Formula: C₁₃H₁₄O₃ (isomer)

1.6 Inchi: InChI=1S/C12H20O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h8-9H,5-7H2,1-4H3

1.7 InChkey: WSMCGEUISONHKL-UHFFFAOYSA-N

1.8 Canonical Smiles: CCOC(=O)C(=CCC(C)C)C(=O)OCC

1.9 Isomers Smiles: CCOC(=O)C(=CCC(C)C)C(=O)OCC

2. Properties

3.1 Boiling point: 365.0±37.0 °C(Predicted)

3.1 Refractive index: 1.449

3.1 Precise Quality: 228.13600

3.1 PSA: 52.60000

3.1 logP: 2.08510

3. 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

4. Computational chemical data

Molecular Weight: 228.288g/mol
Molecular Formula: C_₁₃H_₁₄O_₃
Compound Is Canonicalized: True
XLogP3-AA: 3
Exact Mass: 228.13615911
Monoisotopic Mass: 228.13615911
Complexity: 246
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 52.6
Heavy Atom Count: 16
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

Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Boiling point

3.1 Refractive index

3.1 Precise Quality

4.Computational chemical data