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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1003709-39-4 / 2-bromo-4-fluoro-5-methylbenzoic acid
2-BROMO-4-FLUORO-5-METHYLBENZOIC ACID | Benzoic acid, 2-bromo-4-fluoro-5-methyl- | MFCD09263434
Basic Information
CAS
1003709-39-4
Multi CAS
Yes
Molecular Formula
C8H6BrFO2
Molecular Weight
233.030000
Exact Mass
231.953520
SMILES
CC1=CC(=C(C=C1F)Br)C(=O)O
InChI
InChI=1S/C8H6BrFO2/c1-4-2-5(8(11)12)6(9)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKey
UVSGTNJGIMPLAM-UHFFFAOYSA-N
Synonyms
2-BROMO-4-FLUORO-5-METHYLBENZOIC ACID
Benzoic acid, 2-bromo-4-fluoro-5-methyl-
MFCD09263434
2-bromo-4-fluoro-5-methyl-benzoic acid
SCHEMBL15719837
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.8
TPSA
37.3
LogP / Solubility
WLOGP
2.59
MLOGP
2.29
XLogP3
2.6
Consensus LogP
2.49
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
