CAS RN: 1414029-13-2
7-BroMo-1-Methyl-1,3-benzodiazole-5-carbonitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250607 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1414029-13-2
- Purity/Analytical Methods: >99.0%
1414029-13-2 / 7-bromo-1-methylbenzimidazole-5-carbonitrile
Basic Information
CAS
1414029-13-2
Multi CAS
No
Molecular Formula
C9H6BrN3
Molecular Weight
236.070000
Exact Mass
234.974510
SMILES
CN1C=NC2=C1C(=CC(=C2)C#N)Br
InChI
InChI=1S/C9H6BrN3/c1-13-5-12-8-3-6(4-11)2-7(10)9(8)13/h2-3,5H,1H3
InChIKey
PSBXYCFAHFQBOB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
3
Molar refractivity
53.13
TPSA
41.61
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
1.8
Consensus LogP
1.99
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.03
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
N,N-DiMethyl 4-broMo-3-nitrobenzylaMine
- CAS RN: 1414029-51-8
- Product Code: starshine_CAS1414029-51-8
- Purity/Analytical method: >99.0%
-
10-chloro-5,5-difluoro-1,3,7,9-tetramethyl-5H-4l4,5l4-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinine
- CAS RN: 1414345-95-1
- Product Code: starshine_CAS1414345-95-1
- Purity/Analytical method: >99.0%
-
TpPa-1
- CAS RN: 1414350-37-0
- Product Code: starshine_CAS1414350-37-0
- Purity/Analytical method: >99.0%
-
-
(2E)-TCO-OH
- CAS RN: 1414375-00-0
- Product Code: starshine_CAS1414375-00-0
- Purity/Analytical method: >99.0%
![CAS 1414345-95-1 10-chloro-5,5-difluoro-1,3,7,9-tetramethyl-5H-4l4,5l4-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1414345-95-1.gif)
