CAS RN: 2055103-66-5
Carboxyrhodamine 110-PEG4- Alkyne
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260502 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2055103-66-5
- Purity/Analytical Methods: >99.0%
2055103-66-5 / 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]benzoic acid
Basic Information
CAS
2055103-66-5
Multi CAS
No
Molecular Formula
C32H33N3O8
Molecular Weight
587.600000
Exact Mass
587.226765
SMILES
C#CCOCCOCCOCCOCCNC(=O)C1=CC(=C(C=C1)C2=C3C=CC(=N)C=C3OC4=C2C=CC(=C4)N)C(=O)O
InChI
InChI=1S/C32H33N3O8/c1-2-10-39-12-14-41-16-17-42-15-13-40-11-9-35-31(36)21-3-6-24(27(18-21)32(37)38)30-25-7-4-22(33)19-28(25)43-29-20-23(34)5-8-26(29)30/h1,3-8,18-20,33H,9-17,34H2,(H,35,36)(H,37,38)
InChIKey
JXQJIYQBZLRJHC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
20
Fraction Csp3
0.28
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
4
Molar refractivity
159.94
TPSA
166.33
LogP / Solubility
WLOGP
3.39
MLOGP
3.03
XLogP3
1
Consensus LogP
2.47
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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