CAS RN: 2454397-84-1
1,3,2-Dioxaborolane, 2-(8-chloro-1-naphthalenyl)-4,4,5,5-tetramethyl-
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: SSC-119256
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2454397-84-1 / 2-(8-chloronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2454397-84-1
Multi CAS
No
Molecular Formula
C16H18BClO2
Molecular Weight
288.600000
Exact Mass
288.108838
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=CC=C2)C=CC=C3Cl
InChI
InChI=1S/C16H18BClO2/c1-15(2)16(3,4)20-17(19-15)12-9-5-7-11-8-6-10-13(18)14(11)12/h5-10H,1-4H3
InChIKey
ONCRTAXUZKLUNL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
84.67
TPSA
18.46
LogP / Solubility
WLOGP
3.79
MLOGP
3.35
XLogP3
3.79
Consensus LogP
3.64
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79
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
1.5
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