CAS RN: 1807209-44-4
2-Bromo-6-methyl-4-nitrobenzoic acid
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.20260628 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1807209-44-4
- Purity/Analytical Methods: >99.0%
1807209-44-4 / 2-bromo-6-methyl-4-nitrobenzoic acid
Basic Information
CAS
1807209-44-4
Multi CAS
No
Molecular Formula
C8H6BrNO4
Molecular Weight
260.040000
Exact Mass
258.948020
SMILES
CC1=CC(=CC(=C1C(=O)O)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO4/c1-4-2-5(10(13)14)3-6(9)7(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
OEZGSEGSWSTHCF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.49
TPSA
80.44
LogP / Solubility
WLOGP
2.36
MLOGP
2.09
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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