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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
183170-90-3 / (4-phenylmethoxynaphthalen-1-yl)boronic acid
Basic Information
CAS
183170-90-3
Multi CAS
No
Molecular Formula
C17H15BO3
Molecular Weight
278.100000
Exact Mass
278.111425
SMILES
B(C1=CC=C(C2=CC=CC=C12)OCC3=CC=CC=C3)(O)O
InChI
InChI=1S/C17H15BO3/c19-18(20)16-10-11-17(15-9-5-4-8-14(15)16)21-12-13-6-2-1-3-7-13/h1-11,19-20H,12H2
InChIKey
HTNWPEUXFDDPFM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
84.55
TPSA
49.69
LogP / Solubility
WLOGP
2.1
MLOGP
1.86
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly 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)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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