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CAS 149300-54-9 10-METHYL-9-(PHENOXYCARBONYL)ACRIDINIUM FLUOROSULFONATE molecular structure lightbox
CAS RN: 149300-54-9

10-METHYL-9-(PHENOXYCARBONYL)ACRIDINIUM FLUOROSULFONATE

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260422 1mg / 5mg / 25mg / 50mg / 100mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS149300-54-9
  • Purity/Analytical Methods: >99.0%
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149300-54-9 / 10-METHYL-9-(PHENOXYCARBONYL)ACRIDINIUM FLUOROSULFONATE

Standard CAS: 149300-54-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
149300-54-9
Multi CAS
No
Molecular Formula
C21H16FNO5S
Molecular Weight
413.400000
Exact Mass
413.073322
SMILES
C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=CC=C4.[O-]S(=O)(=O)F
InChI
InChI=1S/C21H16NO2.FHO3S/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21(23)24-15-9-3-2-4-10-15;1-5(2,3)4/h2-14H,1H3;(H,2,3,4)/q+1;/p-1
InChIKey
DMGQABMILTYHNY-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
20
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
104.84
TPSA
87.38

LogP / Solubility

WLOGP
3.45
MLOGP
3.06
XLogP3
3.45
Consensus LogP
3.32
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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