Phenprocoumon-d5

CAT: 0024-sc-478148Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-478148Size:1 mg

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CAS Number

121513-38-0

Chemical Information

Phenprocoumon-d5

CAS Number	121513-38-0
PubChem CID	76973618
IUPAC Name	4-hydroxy-3-[1-(2,3,4,5,6-pentadeuteriophenyl)propyl]chromen-2-one
Molecular Formula	C18H16O3
Molecular Weight	285.3
XLogP	3.6
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	21
Formal Charge	0
Complexity	420

SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])C(CC)C2=C(C3=CC=CC=C3OC2=O)O)[2H])[2H]

InChI

InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3/i3D,4D,5D,8D,9D

InChIKey

DQDAYGNAKTZFIW-YQYLVRRTSA-N

Chemical Structure

2D Structure

CAS: 121513-38-0

CID: 76973618

Formula: C18H16O3

MW: 285.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	285.3
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	285.141328098
Monoisotopic Mass	285.141328098
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	420
Isotope Atom Count	5
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-478563	Phenprocoumon
sc-478565	Phenprocoumon Glucuronide
sc-477643	Phenprocoumon Sulfate
sc-477976	(R) -Phenprocoumon
sc-229666	Urethane-d5 (ethyl-d5)
sc-477715	Norfluoxetine-d5 Hydrochloride (Phenyl-d5)
sc-476482	Piquindone-d5
sc-258053	Pyrrole-d5
sc-495736	Ibrutinib-d5
sc-217715	Benazeprilat-d5