CAS RN: 1442461-73-5
2H-1-Benzopyran-3-carboxylic acid, 2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250724 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1442461-73-5
- Purity/Analytical Methods: >99.0%
1442461-73-5 / 2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromene-3-carboxylic acid
Basic Information
CAS
1442461-73-5
Multi CAS
No
Molecular Formula
C16H17BO6
Molecular Weight
316.100000
Exact Mass
316.111818
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=C(C(=O)O3)C(=O)O
InChI
InChI=1S/C16H17BO6/c1-15(2)16(3,4)23-17(22-15)10-6-5-9-7-11(13(18)19)14(20)21-12(9)8-10/h5-8H,1-4H3,(H,18,19)
InChIKey
ROYLDHSKPCMDCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.16
TPSA
85.97
LogP / Solubility
WLOGP
1.79
MLOGP
1.59
XLogP3
1.79
Consensus LogP
1.72
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38
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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