Zenarestat

CAT: 0607-BA7159-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0607-BA7159-25Size:25 mg

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

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CAS Number

112733-06-9

Form

A solid

Molecular Formula

C17H11BrClFN2O4

Molecular Weight

441.64

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Zenarestat

CAS Number	112733-06-9
PubChem CID	5724
IUPAC Name	2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxoquinazolin-1-yl]acetic acid
Molecular Formula	C17H11BrClFN2O4
Molecular Weight	441.6
XLogP	3.3
Topological Polar Surface Area	77.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	595

SMILES

C1=CC2=C(C=C1Cl)N(C(=O)N(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O

InChI

InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)

InChIKey

SXONDGSPUVNZLO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 112733-06-9

CID: 5724

Formula: C17H11BrClFN2O4

MW: 441.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	441.6
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	439.95748
Monoisotopic Mass	439.95748
Topological Polar Surface Area	77.9 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	595
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
T35299	Zenarestat