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CAS 2447-54-3 SANGUINARINE molecular structure lightbox
CAS RN: 2447-54-3

SANGUINARINE

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260430 100mg In stock Shanghai Inquiry
Batchno.20250304 1g In stock Shanghai Inquiry
Batchno.20260206 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2447-54-3
  • Purity/Analytical Methods: >99.0%
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2447-54-3 / 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene

Standard CAS: 2447-54-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2447-54-3
Multi CAS
No
Molecular Formula
C20H14NO4+
Molecular Weight
332.300000
Exact Mass
332.092283
SMILES
C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
InChI
InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
InChIKey
INVGWHRKADIJHF-UHFFFAOYSA-N

Physical Properties

Melting Point
266 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.15
H-bond acceptors
4
Molar refractivity
92.38
TPSA
40.8

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
4.4
Consensus LogP
3.62
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4

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