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 | Shenzhen | Inquiry |
24958-42-7 / 2-bromo-4-methoxy-5-phenylmethoxybenzoic acid
Basic Information
CAS
24958-42-7
Multi CAS
No
Molecular Formula
C15H13BrO4
Molecular Weight
337.160000
Exact Mass
335.999720
SMILES
COC1=C(C=C(C(=C1)Br)C(=O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C15H13BrO4/c1-19-13-8-12(16)11(15(17)18)7-14(13)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
InChIKey
FBTDEMXQQIWHKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.43
TPSA
55.76
LogP / Solubility
WLOGP
3.73
MLOGP
3.3
XLogP3
3.6
Consensus LogP
3.54
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 64034-02-2
- Product Code: ICTH0667
- Purity/Analytical method: >98.0%(T)
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