CAS RN: 269409-71-4
4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS269409-71-4
- Purity/Analytical Methods: >99.0%
269409-71-4 / 4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Basic Information
CAS
269409-71-4
Multi CAS
No
Molecular Formula
C14H19BO5
Molecular Weight
278.110000
Exact Mass
278.132554
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C(=O)O)OC
InChI
InChI=1S/C14H19BO5/c1-13(2)14(3,4)20-15(19-13)10-8-9(12(16)17)6-7-11(10)18-5/h6-8H,1-5H3,(H,16,17)
InChIKey
SXVPRMHKACTQMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.67
TPSA
64.99
LogP / Solubility
WLOGP
1.69
MLOGP
1.5
XLogP3
1.69
Consensus LogP
1.63
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
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
1.5
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