CAS RN: 145037-81-6
RHOD-2, AM
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.20250712 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS145037-81-6
- Purity/Analytical Methods: >99.0%
145037-81-6 / [9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
Basic Information
CAS
145037-81-6
Multi CAS
No
Molecular Formula
C52H59BrN4O19
Molecular Weight
1123.900000
Exact Mass
1122.295690
SMILES
CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=CC(=[N+](C)C)C=C4OC5=C3C=CC(=C5)N(C)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C.[Br-]
InChI
InChI=1S/C52H59N4O19.BrH/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52;/h10-17,20-23H,18-19,24-31H2,1-9H3;1H/q+1;/p-1
InChIKey
RWXWZOWDWYQKBK-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
76
Aromatic heavy atom count
26
Fraction Csp3
0.37
Rotatable bonds
25
H-bond acceptors
22
Molar refractivity
267.21
TPSA
254.73
LogP / Solubility
WLOGP
0.94
MLOGP
0.94
XLogP3
0.94
Consensus LogP
0.94
Log S (ESOL)
-6
Class (ESOL)
Insoluble
Log S (Ali)
-9.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.91
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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- CAS RN: 145060-63-5
- Product Code: starshine_CAS145060-63-5
- Purity/Analytical method: >99.0%
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