3,4-Dihydro-4-oxo-pyrido[3,4-d]pyrimidine-2-carboxylic Acid - CAS 1029420-94-7

Catalog:	BB067653
Product Name:	3,4-Dihydro-4-oxo-pyrido[3,4-d]pyrimidine-2-carboxylic Acid
CAS:	1029420-94-7
Synonyms:	1,4-Dihydro-4-oxo-pyrido[3,4-d]pyrimidine-2-carboxylic Acid Ethyl ester (9CI); Ethyl 4-oxo-3,4-dihydropyrido[3,4-d]pyrimidine-2-carboxylate

Technical Data

IUPAC Name:	4-oxo-3H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
Description:	3,4-Dihydro-4-oxo-pyrido[3,4-d]pyrimidine-2-carboxylic Acid is used in the synthesis of metalloprotease inhibitors. Also used in the synthesis of MMP-13 inhibitors in the treatment of arthritis.
Molecular Weight:	219.2
Molecular Formula:	C10H9N3O3
Canonical SMILES:	C1=CN=CC2=C1C(=O)NC(=N2)C(=O)O
InChI:	InChI=1S/C8H5N3O3/c12-7-4-1-2-9-3-5(4)10-6(11-7)8(13)14/h1-3H,(H,13,14)(H,10,11,12)
InChI Key:	YMNWCFMQUUMQRN-UHFFFAOYSA-N

Complexity:	313
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.03309103
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	191.03309103
Rotatable Bond Count:	1
Topological Polar Surface Area:	91.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4