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13002-73-8 | 1,2,3-Cyclopropanetricarboxylic acid, 1,2,3-tricyano-, 1,2,3-triethyl ester
CAS No: 13002-73-8 Catalog No: AG000TXA MDL No:
Product Description
Catalog Number:
AG000TXA
Chemical Name:
1,2,3-Cyclopropanetricarboxylic acid, 1,2,3-tricyano-, 1,2,3-triethyl ester
CAS Number:
13002-73-8
Molecular Formula:
C15H15N3O6
Molecular Weight:
333.2961
IUPAC Name:
triethyl 1,2,3-tricyanocyclopropane-1,2,3-tricarboxylate
InChI:
InChI=1S/C15H15N3O6/c1-4-22-10(19)13(7-16)14(8-17,11(20)23-5-2)15(13,9-18)12(21)24-6-3/h4-6H2,1-3H3
InChI Key:
YJSOMJXCBUTVQA-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1(C#N)C(C1(C#N)C(=O)OCC)(C#N)C(=O)OCC
Properties
Complexity:
622
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.096g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.3g/mol
Monoisotopic Mass:
333.096g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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