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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2050-49-9 / 2,4-dibromonaphthalen-1-ol
Basic Information
CAS
2050-49-9
Multi CAS
No
Molecular Formula
C10H6Br2O
Molecular Weight
301.960000
Exact Mass
301.876490
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)Br)Br
InChI
InChI=1S/C10H6Br2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H
InChIKey
PSGUDVJPEWTBRM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.01
TPSA
20.23
LogP / Solubility
WLOGP
4.07
MLOGP
3.59
XLogP3
4.9
Consensus LogP
4.19
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
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)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
