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 | Beijing | Inquiry |
2208-15-3 / 4-bromo-3-hydroxynaphthalene-2-carboxylic acid
Basic Information
CAS
2208-15-3
Multi CAS
No
Molecular Formula
C11H7BrO3
Molecular Weight
267.070000
Exact Mass
265.957860
SMILES
C1=CC=C2C(=C1)C=C(C(=C2Br)O)C(=O)O
InChI
InChI=1S/C11H7BrO3/c12-9-7-4-2-1-3-6(7)5-8(10(9)13)11(14)15/h1-5,13H,(H,14,15)
InChIKey
HBUFBIFPUAHIDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.27
TPSA
57.53
LogP / Solubility
WLOGP
3.01
MLOGP
2.65
XLogP3
3.6
Consensus LogP
3.09
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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