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 | Hong Kong | Inquiry |
252670-79-4 / (1-methoxynaphthalen-2-yl)boronic acid
Basic Information
CAS
252670-79-4
Multi CAS
No
Molecular Formula
C11H11BO3
Molecular Weight
202.020000
Exact Mass
202.080124
SMILES
B(C1=C(C2=CC=CC=C2C=C1)OC)(O)O
InChI
InChI=1S/C11H11BO3/c1-15-11-9-5-3-2-4-8(9)6-7-10(11)12(13)14/h2-7,13-14H,1H3
InChIKey
AKLWQLDKPYSCMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.33
TPSA
49.69
LogP / Solubility
WLOGP
0.53
MLOGP
0.47
XLogP3
0.53
Consensus LogP
0.51
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
Class (SILICOS-IT)
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)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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