BVT.13

CAT: 0127-BUP24164-06Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP24164-06Size:100 mg

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

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CAS Number

756813-87-3

Synonyms

BVT 13, BVT-13, BVT13

Purity

≥98%

Smiles

O=C (O) C1=CC (OC2=NC=CC=N2) =CC=C1NC (=O) C3=CC=C (Cl) C=C3Cl

Chemical Information

2-[(2,4-Dichlorobenzoyl)amino]-5-(2-pyrimidinyloxy)-benzoic acid

CAS Number	756813-87-3
PubChem CID	5289162
IUPAC Name	2-[(2,4-dichlorobenzoyl)amino]-5-pyrimidin-2-yloxybenzoic acid
Molecular Formula	C18H11Cl2N3O4
Molecular Weight	404.2
XLogP	4.2
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	533

SMILES

C1=CN=C(N=C1)OC2=CC(=C(C=C2)NC(=O)C3=C(C=C(C=C3)Cl)Cl)C(=O)O

InChI

InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)

InChIKey

VNDRRWBKNSHALL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 756813-87-3

CID: 5289162

Formula: C18H11Cl2N3O4

MW: 404.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	404.2
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	403.0126612
Monoisotopic Mass	403.0126612
Topological Polar Surface Area	101 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	533
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