![CAS 1228551-91-4 4-[-((-((4-(5-(Bis(2-hydroxyethyl)aMino)-1-Methyl-1H-benzo[d]iMidazol-2-yl)butanoyl)oxy)ethyl)(2-hydroxyethyl)aMino)-1-Methyl-1H-benzo[d]iMidazol-2-yl)butanic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1228551-91-4.gif)
CAS RN: 1228551-91-4
4-[-((-((4-(5-(Bis(2-hydroxyethyl)aMino)-1-Methyl-1H-benzo[d]iMidazol-2-yl)butanoyl)oxy)ethyl)(2-hydroxyethyl)aMino)-1-Methyl-1H-benzo[d]iMidazol-2-yl)butanic Acid
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.20250627 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1228551-91-4
- Purity/Analytical Methods: >99.0%
1228551-91-4 / 4-[5-[2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
Basic Information
CAS
1228551-91-4
Multi CAS
No
Molecular Formula
C32H41Cl3N6O4
Molecular Weight
680.100000
Exact Mass
678.225487
SMILES
CN1C2=C(C=C(C=C2)N(CCOC(=O)CCCC3=NC4=C(N3C)C=CC(=C4)N(CCCl)CCCl)CCCl)N=C1CCCC(=O)O
InChI
InChI=1S/C32H41Cl3N6O4/c1-38-28-12-10-24(22-26(28)36-29(38)5-3-7-31(42)43)41(18-15-35)19-20-45-32(44)8-4-6-30-37-25-21-23(9-11-27(25)39(30)2)40(16-13-33)17-14-34/h9-12,21-22H,3-8,13-20H2,1-2H3,(H,42,43)
InChIKey
RSSXIQCZWSXHBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
19
H-bond acceptors
9
H-bond donors
1
Molar refractivity
182.48
TPSA
105.72
LogP / Solubility
WLOGP
5.76
MLOGP
5.13
XLogP3
5.3
Consensus LogP
5.4
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-9.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.14
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
H360 (50%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P316, P302+P352, P318, P321, P330, P332+P317, P362+P364, P405, and P501
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