![CAS 1072951-63-3 4-[(2′,6′-DIISOPROPYLPHENOXY)METHYL]PHENYLBORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0208130.gif)
CAS RN: 1072951-63-3
4-[(2′,6′-DIISOPROPYLPHENOXY)METHYL]PHENYLBORONIC ACID
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1072951-63-3
- Purity/Analytical Methods: >99.0%
1072951-63-3 / [4-[[2,6-di(propan-2-yl)phenoxy]methyl]phenyl]boronic acid
(4-((2,6-Diisopropylphenoxy)methyl)phenyl)boronic acid | 4-[(2',6'-Diisopropylphenoxy)methyl]phenylboronic acid | MFCD08276829
Basic Information
CAS
1072951-63-3
Multi CAS
No
Molecular Formula
C19H25BO3
Molecular Weight
312.200000
Exact Mass
312.189675
SMILES
B(C1=CC=C(C=C1)COC2=C(C=CC=C2C(C)C)C(C)C)(O)O
InChI
InChI=1S/C19H25BO3/c1-13(2)17-6-5-7-18(14(3)4)19(17)23-12-15-8-10-16(11-9-15)20(21)22/h5-11,13-14,21-22H,12H2,1-4H3
InChIKey
IYHHUWVULUSILI-UHFFFAOYSA-N
Synonyms
(4-((2,6-Diisopropylphenoxy)methyl)phenyl)boronic acid
4-[(2',6'-Diisopropylphenoxy)methyl]phenylboronic acid
MFCD08276829
[4-[[2,6-di(propan-2-yl)phenoxy]methyl]phenyl]boronic acid
(4-{[2,6-bis(propan-2-yl)phenoxy]methyl}phenyl)boronic acid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
95.22
TPSA
49.69
LogP / Solubility
WLOGP
3.19
MLOGP
2.82
XLogP3
3.19
Consensus LogP
3.07
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
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
Safety & Transport
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
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