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1987286-78-1 | 7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-7-(phenylsulfonyl)-, ethyl ester
CAS No: 1987286-78-1 Catalog No: AG002BPR MDL No:
Product Description
Catalog Number:
AG002BPR
Chemical Name:
7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-7-(phenylsulfonyl)-, ethyl ester
CAS Number:
1987286-78-1
Molecular Formula:
C15H12ClN3O4S
Molecular Weight:
365.7915
IUPAC Name:
ethyl 7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine-6-carboxylate
InChI:
InChI=1S/C15H12ClN3O4S/c1-2-23-15(20)12-8-11-13(16)17-9-18-14(11)19(12)24(21,22)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChI Key:
SNQITGWAZDEDCI-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)ncnc2Cl
Properties
Complexity:
562
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
365.024g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
365.788g/mol
Monoisotopic Mass:
365.024g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
99.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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