Oxagrelate

CAT: 0926-GCA61165-03Size: 50 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-GCA61165-03Size:50 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

56611-65-5

MDL Number

MFCD00867844

Smiles

CCOC (=O) C1=C (C2=C (C=C1C) C (=NNC2=O) CO) C

Molecular Formula

C14H16N2O4

Molecular Weight

276.29 g/mol

Controlled

Chemical Information

Oxagrelate

Oxagrelate is a member of phthalazines.

CAS Number	56611-65-5
PubChem CID	41946
IUPAC Name	ethyl 1-(hydroxymethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate
Molecular Formula	C14H16N2O4
Molecular Weight	276.29
XLogP	1.3
Topological Polar Surface Area	88
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	435

SMILES

CCOC(=O)C1=C(C2=C(C=C1C)C(=NNC2=O)CO)C

InChI

InChI=1S/C14H16N2O4/c1-4-20-14(19)11-7(2)5-9-10(6-17)15-16-13(18)12(9)8(11)3/h5,17H,4,6H2,1-3H3,(H,16,18)

InChIKey

DUQOOLBWGUKRAJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 56611-65-5

CID: 41946

Formula: C14H16N2O4

MW: 276.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	276.29
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	276.11100700
Monoisotopic Mass	276.11100700
Topological Polar Surface Area	88 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	435
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
461688-01	Oxagrelate