![CAS 1000340-06-6 Methyl 5-(4-Bromophenylamino)-4-Fluoro-1-Methyl-1H-Benzo[D]Imidazole-6-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1000340-06-6.gif)
CAS RN: 1000340-06-6
Methyl 5-(4-Bromophenylamino)-4-Fluoro-1-Methyl-1H-Benzo[D]Imidazole-6-Carboxylate
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.20251021 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1000340-06-6
- Purity/Analytical Methods: >99.0%
1000340-06-6 / methyl 6-(4-bromoanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
1000340-06-6 | methyl 5-(4-bromophenylamino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate | Methyl 5-((4-bromophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate
Basic Information
CAS
1000340-06-6
Multi CAS
No
Molecular Formula
C16H13BrFN3O2
Molecular Weight
378.200000
Exact Mass
377.017520
SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=CC=C(C=C3)Br)C(=O)OC
InChI
InChI=1S/C16H13BrFN3O2/c1-21-8-19-15-12(21)7-11(16(22)23-2)14(13(15)18)20-10-5-3-9(17)4-6-10/h3-8,20H,1-2H3
InChIKey
HWZAWZJMHDKCMV-UHFFFAOYSA-N
Synonyms
1000340-06-6
methyl 5-(4-bromophenylamino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate
Methyl 5-((4-bromophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate
MFCD09910413
Methyl 5-(4-bromophenylamino)-4-fluoro- 1-methyl-1H-benzo[d]imidazole-6-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.44
TPSA
56.15
LogP / Solubility
WLOGP
4.01
MLOGP
3.55
XLogP3
4.2
Consensus LogP
3.92
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
