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CAS 209112-21-0 5-Carboxyrhodamine 6G succinimidyl ester molecular structure lightbox
CAS RN: 209112-21-0

5-Carboxyrhodamine 6G succinimidyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250818 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS209112-21-0
  • Purity/Analytical Methods: >99.0%
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209112-21-0 / 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid

Standard CAS: 209112-21-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209112-21-0
Multi CAS
No
Molecular Formula
C31H29N3O7
Molecular Weight
555.600000
Exact Mass
555.200550
SMILES
CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=C(C=C(C=C4)C(=O)ON5C(=O)CCC5=O)C(=O)O
InChI
InChI=1S/C31H29N3O7/c1-5-32-23-14-25-21(11-16(23)3)29(22-12-17(4)24(33-6-2)15-26(22)40-25)19-8-7-18(13-20(19)30(37)38)31(39)41-34-27(35)9-10-28(34)36/h7-8,11-15,32H,5-6,9-10H2,1-4H3,(H,37,38)
InChIKey
NVDJORHKBRFQLZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
20
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
151.48
TPSA
138.51

LogP / Solubility

WLOGP
5.09
MLOGP
4.52
XLogP3
3.3
Consensus LogP
4.3
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.34
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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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