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MCULE-3467764485 structure

MCULE-3467764485 structure

MCULE-3467764485

Iupac Name：sodium;2-oxo-3,7-dihydropurin-6-olate

CAS No.：1196-43-6

Molecular Weight：174.095

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1. Names and Identifiers

1.1 Name: MCULE-3467764485
1.2 Synonyms: 2-[3-(trifluoromethyl)-1h-pyrazol-4-yl]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate MOLPORT-019-669-486 Z851960536 ZINC64684652

1.3 CAS No.: 1196-43-6

1.4 CID: 16220115

1.5 Molecular Formula: C₁₇H₂₆N₄O (isomer)

1.6 Inchi: InChI=1S/C5H4N4O2.Na/c10-4-2-3(7-1-6-2)8-5(11)9-4;/h1H,(H3,6,7,8,9,10,11);

1.7 InChkey: JFYSPQOGGYXMRQ-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=NC2=C(N1)C(=O)NC(=O)N2.[Na]

1.9 Isomers Smiles: C1=NC2=C(N1)C(=O)NC(=O)N2.[Na]

2. Properties

3.1 Precise Quality: 174.01500

3.1 PSA: 97.49000

3.1 logP: -0.21000

3. Safety and Handling

4.1 Risk Statements: 20/21/22-68/20/21/22

4.1 Safety Statements: 36/37

4.1 WGK Germany: 3

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：174.095g/mol
Molecular Formula：C_₁₇H_₂₆N_₄O
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：175.02319467
Monoisotopic Mass：175.02319467
Complexity：217
Rotatable Bond Count：0
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：86.9
Heavy Atom Count：12
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：2

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Precise Quality

3. Safety and Handling

4.1 Risk Statements

4.1 Safety Statements

4.1 WGK Germany

5.Computational chemical data

6.Recommended Suppliers