CAS RN: 1797881-48-1
Bendamustine Impurity 8
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.20251106 | 20mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1797881-48-1
- Purity/Analytical Methods: >99.0%
1797881-48-1 / 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
Basic Information
CAS
1797881-48-1
Multi CAS
No
Molecular Formula
C14H19Cl2N3O2
Molecular Weight
332.200000
Exact Mass
331.085432
SMILES
CN1C2=C(C=C(C=C2)NCCCl)N=C1CCCC(=O)O.Cl
InChI
InChI=1S/C14H18ClN3O2.ClH/c1-18-12-6-5-10(16-8-7-15)9-11(12)17-13(18)3-2-4-14(19)20;/h5-6,9,16H,2-4,7-8H2,1H3,(H,19,20);1H
InChIKey
OPSTYBKPQZPYBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
87.75
TPSA
67.15
LogP / Solubility
WLOGP
3.05
MLOGP
2.7
XLogP3
3.05
Consensus LogP
2.93
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Acute Toxic
Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
H360FD (100%): May damage fertility; May damage the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501
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