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F0539-1508 structure

F0539-1508 structure

F0539-1508

Iupac Name：1-(2,6-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea

CAS No.: 66871-56-5

Molecular Weight：256.73188

Modify Date.: 2022-03-24 09:18

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1. Names and Identifiers

1.1 Name: F0539-1508
1.2 Synonyms: AC1N2XEA AKOS024581613 MCULE-5674510394 methyl 6-acetyl-2-(4-((3,4-dihydroquinolin-1(2h)-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate methyl 6-acetyl-2-[[4-(3,4-dihydro-2h-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4h-thieno[2,3-c]pyridine-3-carboxylate MOLPORT-003-022-643 OPREA1_144723 sr-01000569270 SR-01000569270-1 ZINC3007262

1.3 CAS No.: 66871-56-5

1.4 CID: 47510

1.5 Molecular Formula: C₁₉H₁₁F₅N₂O₃S (isomer)

1.6 Inchi: InChI=1S/C11H16N4O/c1-7-5-4-6-8(2)9(7)14-11(16)15-10(12)13-3/h4-6H,1-3H3,(H4,12,13,14,15,16)

1.7 InChkey: RRHJHSBDJDZUGL-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(C(=CC=C1)C)NC(=O)NC(=NC)N

1.9 Isomers Smiles: CC1=C(C(=CC=C1)C)NC(=O)NC(=NC)N

2. Properties

3.1 Refractive index: 1.578

3.1 Precise Quality: 220.13200

3.1 PSA: 77.01000

3.1 logP: 2.53360

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: 256.73188g/mol
Molecular Formula: C_₁₉H_₁₁F_₅N_₂O_₃S
Compound Is Canonicalized: True
XLogP3-AA: 1.6
Exact Mass: 220.13241115
Monoisotopic Mass: 220.13241115
Complexity: 267
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 79.5
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

5. Recommended Suppliers

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Pure Chemistry Scientific Inc. Trading Company

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Lidamidine

Purity:99%Packing: 200kg/bag FOB
Price: 500 USD/gram
Time: 2019/02/25

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Waterstone Technology, LLC Manufacturer

Manufacturer

Tel:+1-317 644 0862

UREA, N-(2,6-DIMETHYLPHENYL)-N'-[IMINO(METHYLAMINO)METHYL]-

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/11/25

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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 Refractive index

3.1 Precise Quality

4.Computational chemical data

5.Recommended Suppliers