CAS RN: 1072951-81-5
4-(4′-ISOPENTYLOXYPHENYL)PHENYLBORONIC ACID
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251231 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1072951-81-5
- Purity/Analytical Methods: >99.0%
1072951-81-5 / [4-[4-(3-methylbutoxy)phenyl]phenyl]boronic acid
(4'-(Isopentyloxy)-[1,1'-biphenyl]-4-yl)boronic acid | 4-(4'-Isopentyloxyphenyl)phenylboronic acid | MFCD08276971
Basic Information
CAS
1072951-81-5
Multi CAS
No
Molecular Formula
C17H21BO3
Molecular Weight
284.200000
Exact Mass
284.158375
SMILES
B(C1=CC=C(C=C1)C2=CC=C(C=C2)OCCC(C)C)(O)O
InChI
InChI=1S/C17H21BO3/c1-13(2)11-12-21-17-9-5-15(6-10-17)14-3-7-16(8-4-14)18(19)20/h3-10,13,19-20H,11-12H2,1-2H3
InChIKey
DCGWYEOALFPYHU-UHFFFAOYSA-N
Synonyms
(4'-(Isopentyloxy)-[1,1'-biphenyl]-4-yl)boronic acid
4-(4'-Isopentyloxyphenyl)phenylboronic acid
MFCD08276971
[4-[4-(3-methylbutoxy)phenyl]phenyl]boronic acid
[4'-(3-methylbutoxy)-[1,1'-biphenyl]-4-yl]boronic acid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
86.65
TPSA
49.69
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.46
Consensus LogP
2.36
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
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)
-2.71
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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