Epaminurad HCl

CAT: 0127-BUP07996-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP07996-01Size:5 mg

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CAS Number

1198153-46-6

Synonyms

Epaminurad HCl (1198153-15-9 Free base), UR-1102 HCl, URC-102 HCl

Purity

=98%

Smiles

Cl.O=C(C1=CC(Br)=C(O)C(Br)=C1)N2C=3C=NC=CC3OCC2

Chemical Information

Epaminurad (hydrochloride)

CAS Number	1198153-46-6
PubChem CID	44608228
IUPAC Name	(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;hydrochloride
Molecular Formula	C14H11Br2ClN2O3
Molecular Weight	450.51
Topological Polar Surface Area	62.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	22
Formal Charge	0
Complexity	386

SMILES

C1COC2=C(N1C(=O)C3=CC(=C(C(=C3)Br)O)Br)C=NC=C2.Cl

InChI

InChI=1S/C14H10Br2N2O3.ClH/c15-9-5-8(6-10(16)13(9)19)14(20)18-3-4-21-12-1-2-17-7-11(12)18;/h1-2,5-7,19H,3-4H2;1H

InChIKey

QFSCPXVNTZUIDK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1198153-46-6

CID: 44608228

Formula: C14H11Br2ClN2O3

MW: 450.51

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	450.51
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	449.88045
Monoisotopic Mass	447.88250
Topological Polar Surface Area	62.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	386
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	2
Compound Is Canonicalized	Yes