CAS RN: 152628-02-9
1,7′-Dimethyl-2′-propyl-2,5′-bibenzimidazole
- Product code: SSC-062391
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: 100g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
152628-02-9 / 4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole
Basic Information
CAS
152628-02-9
Multi CAS
No
Molecular Formula
C19H20N4
Molecular Weight
304.400000
Exact Mass
304.168797
SMILES
CCCC1=NC2=C(N1)C=C(C=C2C)C3=NC4=CC=CC=C4N3C
InChI
InChI=1S/C19H20N4/c1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3/h5-6,8-11H,4,7H2,1-3H3,(H,20,22)
InChIKey
ILXRSCZVHSZGCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
94.53
TPSA
46.5
LogP / Solubility
WLOGP
4.38
MLOGP
3.86
XLogP3
4.2
Consensus LogP
4.15
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (16.7%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H411 (33.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
P260, P273, P319, P391, and P501
