![CAS 1072951-74-6 3-[(2′-ISOPROPYL-5′-METHYLPHENOXY)METHYL]PHENYLBORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0470926.gif)
CAS RN: 1072951-74-6
3-[(2′-ISOPROPYL-5′-METHYLPHENOXY)METHYL]PHENYLBORONIC ACID
Product Availability
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7 package records3 with current stock2 grade groups
- Product code: starshine_CAS1072951-74-6
- Purity/Analytical Methods: >99.0%
1072951-74-6 / [3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]boronic acid
(3-((2-Isopropyl-5-methylphenoxy)methyl)phenyl)boronic acid | 3-[(2'-Isopropyl-5'-methylphenoxy)methyl]phenylboronic acid | 3-[(2-Isopropyl-5-methylphenoxy)methyl]phenylboronic acid
Basic Information
CAS
1072951-74-6
Multi CAS
No
Molecular Formula
C17H21BO3
Molecular Weight
284.200000
Exact Mass
284.158375
SMILES
B(C1=CC(=CC=C1)COC2=C(C=CC(=C2)C)C(C)C)(O)O
InChI
InChI=1S/C17H21BO3/c1-12(2)16-8-7-13(3)9-17(16)21-11-14-5-4-6-15(10-14)18(19)20/h4-10,12,19-20H,11H2,1-3H3
InChIKey
AABBYGNTCONFJV-UHFFFAOYSA-N
Synonyms
(3-((2-Isopropyl-5-methylphenoxy)methyl)phenyl)boronic acid
3-[(2'-Isopropyl-5'-methylphenoxy)methyl]phenylboronic acid
3-[(2-Isopropyl-5-methylphenoxy)methyl]phenylboronic acid
MFCD08276820
[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]boronic acid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.87
TPSA
49.69
LogP / Solubility
WLOGP
2.38
MLOGP
2.1
XLogP3
2.38
Consensus LogP
2.29
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
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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![CAS 1072951-76-8 2-[(4′-TERT-BUTYL-2′-METHYLPHENOXY)METHYL]PHENYLBORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1213524.gif)
