CAS RN: 1430472-51-7
2,2-diMethyl-6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)chroMan-4-one, 97%(HPLC)
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.20260123 | 200mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM927180
1430472-51-7 / 2,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
Basic Information
CAS
1430472-51-7
Multi CAS
No
Molecular Formula
C17H23BO4
Molecular Weight
302.200000
Exact Mass
302.168939
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OC(CC3=O)(C)C
InChI
InChI=1S/C17H23BO4/c1-15(2)10-13(19)12-9-11(7-8-14(12)20-15)18-21-16(3,4)17(5,6)22-18/h7-9H,10H2,1-6H3
InChIKey
UOOOTVROMDIGME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
85.81
TPSA
44.76
LogP / Solubility
WLOGP
2.73
MLOGP
2.41
XLogP3
2.73
Consensus LogP
2.62
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
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
