3D Mol Similar

ZINC14360118

Iupac Name：2-O-tert-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

CAS No.: 86770-31-2

Molecular Weight：267.325

Modify Date.: 2022-03-16 15:13

Request For Quotation

1. Names and Identifiers

1.1 Name: ZINC14360118
1.2 Synonyms: ({4-[(2-methoxyphenyl)carbamoyl]phenyl}carbamoyl)methyl 4-(2-oxopyrrolidin-1-yl)benzoate [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate AC1N057W MCULE-3797214855 MOLPORT-004-268-731 Z23293060

1.3 CAS No.: 86770-31-2

1.4 CID: 4347660

1.5 Molecular Formula: C₁₈H₁₇FN₂O₂S (isomer)

1.6 Inchi: InChI=1S/C14H21NO4/c1-7-18-12(16)10-8(2)11(15-9(10)3)13(17)19-14(4,5)6/h15H,7H2,1-6H3

1.7 InChkey: CJXJFSNESZDOGK-UHFFFAOYSA-N

1.8 Canonical Smiles: CCOC(=O)C1=C(NC(=C1C)C(=O)OC(C)(C)C)C

1.9 Isomers Smiles: CCOC(=O)C1=C(NC(=C1C)C(=O)OC(C)(C)C)C

2. Properties

3.1 Refractive index: 1.509

3.1 Precise Quality: 267.14700

3.1 PSA: 68.39000

3.1 logP: 2.76350

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: 26-36/37/39

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

View all

5. Computational chemical data

Molecular Weight: 267.325g/mol
Molecular Formula: C_₁₈H_₁₇FN_₂O_₂S
Compound Is Canonicalized: True
XLogP3-AA: 2.9
Exact Mass: 267.14705815
Monoisotopic Mass: 267.14705815
Complexity: 348
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 68.4
Heavy Atom Count: 19
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

Global105SuppliersView all >>

CANGZHOU ENKE PHARMA-TECH CO.,LTD Diamond member

1YR

Products:Cangzhou Enke Pharma-tech Co.,Ltd (China) is a leading manufacturer of innovative chemistry products and services throughout the pharmaceutical R&D process and commercial production.
Tel:0086-317-5296180
Email:sale@enkepharma.com

3,5-Dimethylpyrrole-2,4-dicarboxylic acid 2-t-butyl ester-4-ethyl ester

Purity:99%Packing: 200kg/bag FOB
Price: 111 USD/kilogram
Time: 2022/06/30

Inquire

Hangzhou Dayangchem Co., Ltd. Diamond member

11YRS

Products:Chemical products
Tel:86-571-88938639
Email:sales-gc@chinadayangchem.com

3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid 2-tert-butyl ester 4-ethyl ester

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kilogram
Time: 2022/07/01

Inquire

Nanjing Chemlin Chemical Co., Ltd. Diamond member

11YRS

Products:bulk commodities, lab agents, intermediates & fragments, special chemicals, agro-chemicals, APIs, natural ingredients
Tel:86-25-83697070
Email:sales@chemlin.com.cn

1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-(1,1-dimethylethyl) 4-ethyl ester

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2022/05/13

Inquire

shijiazhuang guizheng trade co.,ltd Audited Suppliers

Products:Indole products,Amines products
Tel:86-312-18103315327

dicarboxylic acid CAS NO.86770-31-2

Purity:99%Packing: 200kg/bag FOB
Price: 10 USD/gram
Time: 2018/12/13

Inquire

Career Henan Chemical Co Audited Suppliers

Products:Career Henan Chemical Co, facing global High-tech pharmaceutical raw materials, high complex new type intermediates, fine chemicals custom synthesis, scale-up production and Rare chemicals trade.
Tel:86-371-86658258

3, 5-dimethyl -1- hydropyrrole -4- butyl carboxylic acid -2- ethyl carboxylic acid

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kilogram
Time: 2019/05/21

Inquire