Atovaquone-d5

CAT: 0024-sc-217676Size: 500 µgDry Ice: NoHazardous: No

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CAT#:0024-sc-217676Size:500 µg

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CAS Number

1329792-63-3

Chemical Information

Atovaquone-d5

CAS Number	1329792-63-3
PubChem CID	46780498
IUPAC Name	3-[4-(4-chlorophenyl)-1,2,2,6,6-pentadeuteriocyclohexyl]-4-hydroxynaphthalene-1,2-dione
Molecular Formula	C22H19ClO3
Molecular Weight	371.9
XLogP	5.2
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	26
Formal Charge	0
Complexity	595

SMILES

[2H]C1(CC(CC(C1([2H])C2=C(C3=CC=CC=C3C(=O)C2=O)O)([2H])[2H])C4=CC=C(C=C4)Cl)[2H]

InChI

InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2/i7D2,8D2,15D

InChIKey

BSJMWHQBCZFXBR-YNUDWXFUSA-N

Chemical Structure

2D Structure

CAS: 1329792-63-3

CID: 46780498

Formula: C22H19ClO3

MW: 371.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	371.9
XLogP3	5.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	371.1336559
Monoisotopic Mass	371.1336559
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	595
Isotope Atom Count	5
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
sc-217675	Atovaquone
sc-363975	Atovaquone-d4
sc-211251	Deschloro Atovaquone
sc-503156	Cis-Atovaquone
sc-483407	O-Methyl Atovaquone
sc-484482	O-Methyl Atovaquone-13C, d3
sc-229666	Urethane-d5 (ethyl-d5)
sc-477715	Norfluoxetine-d5 Hydrochloride (Phenyl-d5)
sc-476482	Piquindone-d5
sc-258053	Pyrrole-d5

Catalog	Name
HY-13832S2-01	Atovaquone-d5
TRC-A793507-75MG	(±)-Atovaquone Impurity C-d5
162702	(±) -Atovaquone Impurity C-d5
002959	Cis-Atovaquone-d5 (contains 10% trans isomer)
T1491-01	Atovaquone