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1395493-21-6

1395493-21-6 | 6H-Pyrrolo[3,4-c]pyridazine-6-carboxylic acid, 2,3,5,7-tetrahydro-3-oxo-, phenylmethyl ester

CAS No: 1395493-21-6 Catalog No: AG001B8T MDL No:

Product Description

Catalog Number:
AG001B8T
Chemical Name:
6H-Pyrrolo[3,4-c]pyridazine-6-carboxylic acid, 2,3,5,7-tetrahydro-3-oxo-, phenylmethyl ester
CAS Number:
1395493-21-6
Molecular Formula:
C14H13N3O3
Molecular Weight:
271.2713
IUPAC Name:
benzyl 3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carboxylate
InChI:
InChI=1S/C14H13N3O3/c18-13-6-11-7-17(8-12(11)15-16-13)14(19)20-9-10-4-2-1-3-5-10/h1-6H,7-9H2,(H,16,18)
InChI Key:
OKFXULLGAIVIFR-UHFFFAOYSA-N
SMILES:
O=c1[nH]nc2c(c1)CN(C2)C(=O)OCc1ccccc1

Properties

Complexity:
478  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.096g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
271.276g/mol
Monoisotopic Mass:
271.096g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
71A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6  

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