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CAS 1072951-87-1 2-[(2-ISOPROPYL-5-METHYLPHENOXY)METHYL]PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1072951-87-1

2-[(2-ISOPROPYL-5-METHYLPHENOXY)METHYL]PHENYLBORONIC ACID

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250331 1g In stock Shenzhen Inquiry
Batchno.20260501 250mg Out of stock Inquiry
Batchno.20250919 5g In stock Shenzhen Inquiry
  • Product code: starshine_CAS1072951-87-1
  • Purity/Analytical Methods: >99.0%
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1072951-87-1 / [2-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]boronic acid

B-(2-((5-Methyl-2-(1-methylethyl)phenoxy)methyl)phenyl)boronic acid | B-[2-[[5-Methyl-2-(1-methylethyl)phenoxy]methyl]phenyl]boronic acid | RefChem:320513

Standard CAS: 1072951-87-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072951-87-1
Multi CAS
No
Molecular Formula
C17H21BO3
Molecular Weight
284.200000
Exact Mass
284.158375
SMILES
B(C1=CC=CC=C1COC2=C(C=CC(=C2)C)C(C)C)(O)O
InChI
InChI=1S/C17H21BO3/c1-12(2)15-9-8-13(3)10-17(15)21-11-14-6-4-5-7-16(14)18(19)20/h4-10,12,19-20H,11H2,1-3H3
InChIKey
JDYAGWNUTBEZCI-UHFFFAOYSA-N
Synonyms
B-(2-((5-Methyl-2-(1-methylethyl)phenoxy)methyl)phenyl)boronic acid B-[2-[[5-Methyl-2-(1-methylethyl)phenoxy]methyl]phenyl]boronic acid RefChem:320513 2-[(2-Isopropyl-5-methylphenoxy)methyl]phenylboronic acid (2-((2-Isopropyl-5-methylphenoxy)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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