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1H-Pyrazole-1-propanoic acid, 4-iodo-α-(propylamino)- structure

1H-Pyrazole-1-propanoic acid, 4-iodo-α-(propylamino)- structure

1H-Pyrazole-1-propanoic acid, 4-iodo-α-(propylamino)-

Iupac Name：propan-2-yl
2-(1,3-dithietan-2-ylidene)-3-[(4-methyl-1,
3-thiazol-2-yl)amino]-3-oxopropanoate

CAS No.: 130112-42-4

Molecular Weight：330.44616

Modify Date.: 2022-02-11 19:25

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1. Names and Identifiers

1.1 Name: 1H-Pyrazole-1-propanoic acid, 4-iodo-α-(propylamino)-
1.2 Synonyms: 3-(4-Iodo-1h-pyrazol-1-yl)-2-(propylamino)propanoic acid

1.3 CAS No.: 130112-42-4

1.4 CID: 148185

1.5 Molecular Formula: C₇H₁₃NO₄S (isomer)

1.6 Inchi: InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)

1.7 InChkey: WOUUWUGULFOVHG-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CSC(=N1)NC(=O)C(=C2SCS2)C(=O)OC(C)C

1.9 Isomers Smiles: CC1=CSC(=N1)NC(=O)C(=C2SCS2)C(=O)OC(C)C

2. Properties

3.1 Refractive index: 1.68

3. Safety and Handling

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: 330.44616g/mol
Molecular Formula: C_₇H_₁₃NO_₄S
Compound Is Canonicalized: True
XLogP3-AA: 3.6
Exact Mass: 330.01665583
Monoisotopic Mass: 330.01665583
Complexity: 434
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 7
Topological Polar Surface Area: 147
Heavy Atom Count: 20
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

6. Recommended Suppliers

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Beijing HuameiHuli Biochem Ltd Audited Suppliers

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Purity:99%Packing: 200kg/bag FOB
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Time: 2010/12/18

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2-(1,3-Dithietan-2-ylidene)-2-[N-(4-methylthiazol-2-yl)carbamoyl]acetic acid isopropyl ester

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2014/04/25

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Beijing HuaMeiHuLiBiological Chemical Manufacturer

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Tel:010-56205725;010-86181995

Mivotilate

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/11/26

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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. Safety and Handling

4.1 WGK Germany

5.Computational chemical data

6.Recommended Suppliers