CAS RN: 1029438-39-8
4-(3-METHYLPHENOXY)PHENYLBORONIC ACID
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1029438-39-8
- Purity/Analytical Methods: >99.0%
1029438-39-8 / [4-(3-methylphenoxy)phenyl]boronic acid
(4-(M-Tolyloxy)phenyl)boronic acid | 4-(3-METHYLPHENOXY)PHENYLBORONIC ACID | [4-(3-methylphenoxy)phenyl]boronic acid
Basic Information
CAS
1029438-39-8
Multi CAS
No
Molecular Formula
C13H13BO3
Molecular Weight
228.050000
Exact Mass
228.095774
SMILES
B(C1=CC=C(C=C1)OC2=CC=CC(=C2)C)(O)O
InChI
InChI=1S/C13H13BO3/c1-10-3-2-4-13(9-10)17-12-7-5-11(6-8-12)14(15)16/h2-9,15-16H,1H3
InChIKey
BICYMQDGXNOCML-UHFFFAOYSA-N
Synonyms
(4-(M-Tolyloxy)phenyl)boronic acid
4-(3-METHYLPHENOXY)PHENYLBORONIC ACID
[4-(3-methylphenoxy)phenyl]boronic acid
MFCD28024838
SCHEMBL257603
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.52
TPSA
49.69
LogP / Solubility
WLOGP
1.47
MLOGP
1.29
XLogP3
1.47
Consensus LogP
1.41
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately 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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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