CAS RN: 863877-81-0
1H-BenziMidazole-1-carboxylic acid, 5-Methyl-, 1,1-diMethylethyl ester
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.20250207 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS863877-81-0
- Purity/Analytical Methods: >99.0%
863877-81-0 / tert-butyl 5-methylbenzimidazole-1-carboxylate
Basic Information
CAS
863877-81-0
Multi CAS
No
Molecular Formula
C13H16N2O2
Molecular Weight
232.280000
Exact Mass
232.121178
InChI
InChI=1S/C13H16N2O2/c1-9-5-6-11-10(7-9)14-8-15(11)12(16)17-13(2,3)4/h5-8H,1-4H3
InChIKey
ZVZZUQQFIRPPBU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
66.1
TPSA
44.12
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
3.1
Consensus LogP
3
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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