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STOCK5S-99682 structure

STOCK5S-99682 structure

STOCK5S-99682

Iupac Name：(213C,1,3-15N2)1H-pyrimidine-2,4-dione

CAS No.: 181517-11-3

Molecular Weight：115.11

Modify Date.: 2021-08-10 19:42

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1. Names and Identifiers

1.1 Name: STOCK5S-99682
1.2 Synonyms: AC1MGLYI AKOS000837134 MOLPORT-000-821-620 n-(2,4-dichlorophenyl)-2-(5-phenyl-2h-tetrazol-2-yl)acetamide n-(2,4-dichlorophenyl)-2-(5-phenyltetrazol-2-yl)acetamide STK869122 ZINC4549367

1.3 CAS No.: 181517-11-3

1.4 CID: 16217569

1.5 Molecular Formula: C₂₇H₂₀N₄O₃S (isomer)

1.6 Inchi: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/i4+1,5+1,6+1

1.7 InChkey: ISAKRJDGNUQOIC-VMGGCIAMSA-N

1.8 Canonical Smiles: C1=CNC(=O)NC1=O

1.9 Isomers Smiles: C1=C[15NH][13C](=O)[15NH]C1=O

2. Properties

3.1 Melting point: >300 °C(lit.)

3. Safety and Handling

4.1 Safety Statements: 22-24/25

4.1 WGK Germany: 3

4. Computational chemical data

Molecular Weight: 115.11g/mol
Molecular Formula: C_₂₇H_₂₀N_₄O_₃S
Compound Is Canonicalized: True
XLogP3-AA:
Exact Mass: 115.02470200
Monoisotopic Mass: 115.02470200
Complexity: 161
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 58.2
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 3
Covalently-Bonded Unit Count: 1

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2,4(1H,3H)-Pyrimidinedione-2-13C-1,3-15N2(9CI)

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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 Melting point

3. Safety and Handling

4.1 Safety Statements

4.1 WGK Germany

4.Synthesis Route

5.Computational chemical data

6.Recommended Suppliers