CAS RN: 1354757-98-4
7-BroMobenzodiazole-5-carboxylic acid
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.20250205 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1354757-98-4
- Purity/Analytical Methods: >99.0%
1354757-98-4 / 7-bromo-3H-benzimidazole-5-carboxylic acid
Basic Information
CAS
1354757-98-4
Multi CAS
No
Molecular Formula
C8H5BrN2O2
Molecular Weight
241.040000
Exact Mass
239.953440
SMILES
C1=C(C=C(C2=C1NC=N2)Br)C(=O)O
InChI
InChI=1S/C8H5BrN2O2/c9-5-1-4(8(12)13)2-6-7(5)11-3-10-6/h1-3H,(H,10,11)(H,12,13)
InChIKey
NGGYCSILUCEYDR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.75
TPSA
65.98
LogP / Solubility
WLOGP
2.02
MLOGP
1.79
XLogP3
1.7
Consensus LogP
1.84
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Moderately 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)
-2.75
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
-
Methyl 7-broMo-1H-benzotriazole-5-carboxylate
- CAS RN: 1354758-03-4
- Product Code: SSC-043839
-
4-Chloro-6-(4-chlorophenyl)-2-(3-pyridyl)pyrimidine
- CAS RN: 1354770-94-7
- Product Code: SSC-043842
-
7-BroMo-1H-1,2,3-benzotriazole-5-carboxylic acid
- CAS RN: 1354771-68-8
- Product Code: SSC-043843
-
5-bromo-1H-1,2,3-benzotriazole-7-carboxylic acid
- CAS RN: 1354777-44-8
- Product Code: SSC-043846
-
4-(aminomethyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one hydrochloride
- CAS RN: 1354782-97-0
- Product Code: SSC-043847
-
3-(4-formylphenyl)propanamide
- CAS RN: 1354782-99-2
- Product Code: starshine_CAS1354782-99-2
- Purity/Analytical method: >99.0%
