Alrestatin

CAT: 0127-BUP10388-04Size: 50 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP10388-04Size:50 mg

Selected

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

Quick Request Actions

CAS Number

51411-04-2

Synonyms

AY-22284

Purity

=98%

Smiles

OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23

Chemical Information

Alrestatin

aldose reductase inhibitor; RN given refers to parent cpd; structure

CAS Number	51411-04-2
PubChem CID	2120
IUPAC Name	2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
Molecular Formula	C14H9NO4
Molecular Weight	255.22
XLogP	1.7
Topological Polar Surface Area	74.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	403

SMILES

C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)O

InChI

InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)

InChIKey

GCUCIFQCGJIRNT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 51411-04-2

CID: 2120

Formula: C14H9NO4

MW: 255.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	255.22
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	255.05315777
Monoisotopic Mass	255.05315777
Topological Polar Surface Area	74.7 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	403
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