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CAS 110534-15-1 Benzimidazole, 5(or 6)-tert-butyl- (6CI) molecular structure lightbox
CAS RN: 110534-15-1

Benzimidazole, 5(or 6)-tert-butyl- (6CI)

  • Product code: SSC-011580
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 110534-15-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

110534-15-1 / 6-tert-butyl-1H-benzimidazole

5-(tert-Butyl)-1H-benzo[d]imidazole | Benzimidazole, 5(or 6)-tert-butyl- (6CI) | MFCD19373985

Standard CAS: 110534-15-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110534-15-1
Multi CAS
No
Molecular Formula
C11H14N2
Molecular Weight
174.240000
Exact Mass
174.115698
SMILES
CC(C)(C)C1=CC2=C(C=C1)N=CN2
InChI
InChI=1S/C11H14N2/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-7H,1-3H3,(H,12,13)
InChIKey
DWAWUJTUMDEWBR-UHFFFAOYSA-N
Synonyms
5-(tert-Butyl)-1H-benzo[d]imidazole Benzimidazole, 5(or 6)-tert-butyl- (6CI) MFCD19373985 6-tert-butyl-1H-benzimidazole 5-(tert-Butyl)benzimidazole

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.79
TPSA
28.68

LogP / Solubility

WLOGP
2.86
MLOGP
2.51
XLogP3
3
Consensus LogP
2.79
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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