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1011717-00-2 | Benzoic acid, 4-(4-chloro-7H-pyrrolo[2,3-d]pyriMidin-6-yl)-, Methyl ester
CAS No: 1011717-00-2 Catalog No: AG0003W4 MDL No:
Product Description
Catalog Number:
AG0003W4
Chemical Name:
Benzoic acid, 4-(4-chloro-7H-pyrrolo[2,3-d]pyriMidin-6-yl)-, Methyl ester
CAS Number:
1011717-00-2
Molecular Formula:
C14H10ClN3O2
Molecular Weight:
287.7011
IUPAC Name:
methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
InChI:
InChI=1S/C14H10ClN3O2/c1-20-14(19)9-4-2-8(3-5-9)11-6-10-12(15)16-7-17-13(10)18-11/h2-7H,1H3,(H,16,17,18)
InChI Key:
HKSJHDRTLAZIJS-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)c1cc2c([nH]1)ncnc2Cl
Properties
Complexity:
360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.046g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
287.703g/mol
Monoisotopic Mass:
287.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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