CAS RN: 2383830-99-5
Benzoic acid, 4-bromo-2-fluoro-3-formyl-, methyl ester
- Product code: SSC-116226
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
2383830-99-5 / methyl 4-bromo-2-fluoro-3-formylbenzoate
Basic Information
CAS
2383830-99-5
Multi CAS
No
Molecular Formula
C9H6BrFO3
Molecular Weight
261.040000
Exact Mass
259.948430
SMILES
COC(=O)C1=C(C(=C(C=C1)Br)C=O)F
InChI
InChI=1S/C9H6BrFO3/c1-14-9(13)5-2-3-7(10)6(4-12)8(5)11/h2-4H,1H3
InChIKey
OXOBJKINVDSRHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
50.83
TPSA
43.37
LogP / Solubility
WLOGP
2.19
MLOGP
1.93
XLogP3
2
Consensus LogP
2.04
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.76
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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