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ZINC14360118 structure
ZINC14360118 structure

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
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

5. Computational chemical data
  • Molecular Weight: 267.325g/mol
  • Molecular Formula: C18H17FN2O2S
  • 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
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3,5-Dimethylpyrrole-2,4-dicarboxylic acid 2-t-butyl ester-4-ethyl ester
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3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid 2-tert-butyl ester 4-ethyl ester
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1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-(1,1-dimethylethyl) 4-ethyl ester
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dicarboxylic acid CAS NO.86770-31-2
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2018/12/13
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3, 5-dimethyl -1- hydropyrrole -4- butyl carboxylic acid -2- ethyl carboxylic acid
  • Purity:99%Packing: 200kg/bag FOB
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