CAS RN: 499105-76-9
2-naphthylboronic acid-1,3-propanediol ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260501 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS499105-76-9
- Purity/Analytical Methods: >99.0%
499105-76-9 / 2-naphthalen-2-yl-1,3,2-dioxaborinane
Basic Information
CAS
499105-76-9
Multi CAS
Yes
Molecular Formula
BC13H13O2
Molecular Weight
212.050000
Exact Mass
212.100860
InChI
InChI=1S/C13H13BO2/c1-2-5-12-10-13(7-6-11(12)4-1)14-15-8-3-9-16-14/h1-2,4-7,10H,3,8-9H2
InChIKey
QRSISWYMCMIZJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
65.86
TPSA
18.46
LogP / Solubility
WLOGP
1.97
MLOGP
1.74
XLogP3
1.97
Consensus LogP
1.89
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
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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