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70266-29-4 | 3H-2,3-Benzodiazepine-3,8-dicarboxylic acid, 3-ethyl 8-methyl ester
CAS No: 70266-29-4 Catalog No: AG005KFD MDL No:
Product Description
Catalog Number:
AG005KFD
Chemical Name:
3H-2,3-Benzodiazepine-3,8-dicarboxylic acid, 3-ethyl 8-methyl ester
CAS Number:
70266-29-4
Molecular Formula:
C14H14N2O4
Molecular Weight:
274.2720
IUPAC Name:
3-O-ethyl 8-O-methyl 2,3-benzodiazepine-3,8-dicarboxylate
InChI:
InChI=1S/C14H14N2O4/c1-3-20-14(18)16-7-6-10-4-5-11(13(17)19-2)8-12(10)9-15-16/h4-9H,3H2,1-2H3
InChI Key:
TVRPRTRZWHTKJM-UHFFFAOYSA-N
SMILES:
CCOC(=O)N1C=Cc2c(C=N1)cc(cc2)C(=O)OC
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.095g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.276g/mol
Monoisotopic Mass:
274.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
68.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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