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CAS 1047659-02-8 Entacapone (sodiuM salt) molecular structure lightbox
CAS RN: 1047659-02-8

Entacapone (sodiuM salt)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260618 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1047659-02-8
  • Purity/Analytical Methods: >99.0%
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1047659-02-8 / sodium 4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenolate

Entacapone sodium salt | Entacapone (sodium salt) | Entacapone Sodium

Standard CAS: 1047659-02-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1047659-02-8
Multi CAS
Yes
Molecular Formula
C14H14N3NaO5
Molecular Weight
327.270000
Exact Mass
327.083115
SMILES
CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)[O-])[N+](=O)[O-])/C#N.[Na+]
InChI
InChI=1S/C14H15N3O5.Na/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9;/h5-7,18-19H,3-4H2,1-2H3;/q;+1/p-1/b10-5+;
InChIKey
UMQUSXKIIWDDTK-OAZHBLANSA-M
Synonyms
Entacapone sodium salt Entacapone (sodium salt) Entacapone Sodium Sodium (E)-4-(2-cyano-3-(diethylamino)-3-oxoprop-1-en-1-yl)-2-hydroxy-6-nitrophenolate sodium;4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenolate

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
75.73
TPSA
130.53

LogP / Solubility

WLOGP
-1.85
MLOGP
-1.61
XLogP3
-1.85
Consensus LogP
-1.77
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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