N-[3-(4-nitrophenyl...

N-[3-(4-nitrophenyl)acryloyl]glutamic acid 52853-45-9

N-[3-(4-nitrophenyl)acryloyl]glutamic acid 52853-45-9

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1 Gram

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Keywords

2-[3-(4-nitrophenyl)prop-2-enoylamino]pentanedioic acid N-[3-(4-nitrophenyl)acryloyl]glutamic acid 52853-45-9

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  • Appearance:Liquid
  • Application:Organic Chemicals
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  • ProductionCapacity:100|Kilogram|Month
  • Storage:Room Temperature
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Details:

Identification and Related Records
【Name】
N-[3-(4-nitrophenyl)acryloyl]glutamic acid
【CAS Registry number】
52853-45-9
【Synonyms】
AC1L7A8W
2-[3-(4-nitrophenyl)prop-2-enoylamino]pentanedioic acid
【Molecular Formula】
C14H14N2O7 (Products with the same molecular formula)
【Molecular Weight】
322.2702
【Inchi】
InChI=1/C14H14N2O7/c17-12(15-11(14(20)21)6-8-13(18)19)7-3-9-1-4-10(5-2-9)16(22)23/h1-5,7,11H,6,8H2,(H,15,17)(H,18,19)(H,20,21)
【Canonical SMILES】
C1=CC(=CC=C1C=CC(=O)NC(CCC(=O)O)C(=O)O)[N+](=O)[O-]
【MOL File】
52853-45-9.mol
Chemical and Physical Properties
【Density】
1.462g/cm3
【Boiling Point】
635.3°C at 760 mmHg
【Refractive Index】
1.631
【Flash Point】
338°C
【Computed Properties】
Molecular Weight:322.27016 [g/mol]
Molecular Formula:C14H14N2O7
XLogP3-AA:0.9
H-Bond Donor:3
H-Bond Acceptor:7
Rotatable Bond Count:7
Tautomer Count:2
Exact Mass:322.080101
MonoIsotopic Mass:322.080101
Topological Polar Surface Area:150
Heavy Atom Count:23
Formal Charge:0
Complexity:490
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:7
Feature 3D Donor Count:1
Feature 3D Anion Count:3
Feature 3D Ring Count:1
Effective Rotor Count:9
Conformer Sampling RMSD:0.8
CID Conformer Count:83

 

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