CAS RN: 109882-29-3
BendaMustine Dihydroxy IMpurity
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.20250809 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS109882-29-3
- Purity/Analytical Methods: >99.0%
109882-29-3 / 4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
Basic Information
CAS
109882-29-3
Multi CAS
Yes
Molecular Formula
C16H24ClN3O4
Molecular Weight
357.800000
Exact Mass
357.145534
SMILES
CN1C2=C(C=C(C=C2)N(CCO)CCO)N=C1CCCC(=O)O.Cl
InChI
InChI=1S/C16H23N3O4.ClH/c1-18-14-6-5-12(19(7-9-20)8-10-21)11-13(14)17-15(18)3-2-4-16(22)23;/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23);1H
InChIKey
GYNCQBRHZSHCNH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
94.92
TPSA
98.82
LogP / Solubility
WLOGP
1.19
MLOGP
1.07
XLogP3
1.19
Consensus LogP
1.15
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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