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Home > Nitro Compounds > 22975-21-9
22975-21-9 | PROPANEDIOIC ACID, 2-(2-NITRO-1-PHENYLETHYL)-, 1,3-DIETHYL ESTER
CAS No: 22975-21-9 Catalog No: AG002LRP MDL No:MFCD02941009
Product Description
Catalog Number:
AG002LRP
Chemical Name:
PROPANEDIOIC ACID, 2-(2-NITRO-1-PHENYLETHYL)-, 1,3-DIETHYL ESTER
CAS Number:
22975-21-9
Molecular Formula:
C15H19NO6
Molecular Weight:
309.3145
MDL Number:
MFCD02941009
IUPAC Name:
diethyl 2-(2-nitro-1-phenylethyl)propanedioate
InChI:
InChI=1S/C15H19NO6/c1-3-21-14(17)13(15(18)22-4-2)12(10-16(19)20)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3
InChI Key:
VQKSJEVJSPWVIE-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(c1ccccc1)C[N+](=O)[O-])C(=O)OCC
NSC Number:
229048
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.121g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
309.318g/mol
Monoisotopic Mass:
309.121g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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