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CAS 177332-37-5 Acridinium C2 NHS Ester molecular structure lightbox
CAS RN: 177332-37-5

Acridinium C2 NHS Ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250914 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS177332-37-5
  • Purity/Analytical Methods: >99.0%
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177332-37-5 / [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

Standard CAS: 177332-37-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
177332-37-5
Multi CAS
No
Molecular Formula
C29H23F3N2O9S
Molecular Weight
632.600000
Exact Mass
632.107636
SMILES
C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=C(C=C4)CCC(=O)ON5C(=O)CCC5=O.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C28H23N2O6.CHF3O3S/c1-29-22-8-4-2-6-20(22)27(21-7-3-5-9-23(21)29)28(34)35-19-13-10-18(11-14-19)12-17-26(33)36-30-24(31)15-16-25(30)32;2-1(3,4)8(5,6)7/h2-11,13-14H,12,15-17H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKey
NFDRKKHKYOEOLR-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
20
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
9
Molar refractivity
145.28
TPSA
151.06

LogP / Solubility

WLOGP
3.63
MLOGP
3.24
XLogP3
3.63
Consensus LogP
3.5
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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