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Pyrovalerone-d8 Hydrochloride

CAT: 0572-TRC-P997752-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P997752-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1285998-65-3
Synonyms
1-(4-Methylphenyl)-2-(1-pyrrolidinyl-d8)-1-pentanone Hydrochloride; 4'-Methyl-2-(1-pyrrolidinyl-d8)valerophenone Hydrochloride; 1-(p-Methylphenyl)-2- (pyrrolidyl-d8)-1-pentanone Hydrochloride; 4'-Methyl-2-(1-pyrrolidinyl-d8) valerophenone Hydrochloride; Centroton-d8; F 1983-d8; Sp 1059-d8; Thymergix-d8;
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
COc1c2c(nc(N)n1)n(cn2)[C@@H]3[C@@H](O)[C@H](COCc4ccccc4)[C@@H](OCc5ccccc5)C3
Molecular Formula
C16H16D8ClNO
Molecular Weight
289.87
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Pyrovalerone-d8 Hydrochloride
CAS Number1285998-65-3
PubChem CID163285671
IUPAC Name(1S,2S,3S,5S)-5-(2-amino-6-methoxypurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
Molecular FormulaC26H29N5O4
Molecular Weight475.5
XLogP2.5
Topological Polar Surface Area118
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity647
SMILES
COC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H]([C@@H]3O)COCC4=CC=CC=C4)OCC5=CC=CC=C5)N
InChI
InChI=1S/C26H29N5O4/c1-33-25-22-24(29-26(27)30-25)31(16-28-22)20-12-21(35-14-18-10-6-3-7-11-18)19(23(20)32)15-34-13-17-8-4-2-5-9-17/h2-11,16,19-21,23,32H,12-15H2,1H3,(H2,27,29,30)/t19-,20+,21+,23+/m1/s1
InChIKey
RSQFYCFYBCVODK-FBPBVXOASA-N
Chemical Structure
2D Structure
2D structure of Pyrovalerone-d8 Hydrochloride
CAS: 1285998-65-3
CID: 163285671
Formula: C26H29N5O4
MW: 475.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.5
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass475.22195442
Monoisotopic Mass475.22195442
Topological Polar Surface Area118 Ų
Heavy Atom Count35
Formal Charge0
Complexity647
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
CS-T-103214Pyrovalerone-d8 Hydrochloride
CS-T-1032162-Naphthyl Pyrovalerone-d8 Hydrochloride
456099-01Methylenedioxy Pyrovalerone-d8 Hydrochloride discontinued
WZB82009-013,4-Methylenedioxy pyrovalerone-d8 hydrochloride
287213-01Pyrovalerone hydrochloride discontinued
456100Methylenedioxy Pyrovalerone-d8 Hydrochloride (0.5mg/mL in Methanol) discontinued
446355Desmethyl Pyrovalerone-d8 Hydrochloride (100 μg/mL in Methanol) discontinued
456096-01Methylenedioxy Pyrovalerone Hydrochloride discontinued
418926-012-Naphthyl Pyrovalerone Hydrochloride discontinued
446354-01Desmethyl Pyrovalerone-13C6 Hydrochloride discontinued

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