CAS RN: 31349-48-1
1-Methyl-5-nitro-2-benzimidazolebutyric 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.20250112 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS31349-48-1
- Purity/Analytical Methods: >99.0%
31349-48-1 / 4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoic acid
Basic Information
CAS
31349-48-1
Multi CAS
No
Molecular Formula
C12H13N3O4
Molecular Weight
263.250000
Exact Mass
263.090606
InChI
InChI=1S/C12H13N3O4/c1-14-10-6-5-8(15(18)19)7-9(10)13-11(14)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,16,17)
InChIKey
SWYGVZPCQZGGPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.94
TPSA
98.26
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
1.4
Consensus LogP
1.65
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- CAS RN: 31362-50-2
- Product Code: starshine_CAS31362-50-2
- Purity/Analytical method: >99.0%
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