CAS RN: 1229235-79-3
1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-(6-phenyl-2-naphthalenyl)-
- Product code: SSC-026621
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1229235-79-3 / 4,4,5,5-tetramethyl-2-(6-phenylnaphthalen-2-yl)-1,3,2-dioxaborolane
Basic Information
CAS
1229235-79-3
Multi CAS
No
Molecular Formula
C22H23BO2
Molecular Weight
330.200000
Exact Mass
330.179110
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H23BO2/c1-21(2)22(3,4)25-23(24-21)20-13-12-18-14-17(10-11-19(18)15-20)16-8-6-5-7-9-16/h5-15H,1-4H3
InChIKey
JROQUDBWALDWTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
105.1
TPSA
18.46
LogP / Solubility
WLOGP
4.81
MLOGP
4.24
XLogP3
4.81
Consensus LogP
4.62
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble
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)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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