![CAS 1072951-65-5 2-[(4′-CHLORO-1-NAPHTHYLOXY)METHYL]PHENYLBORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3822700.gif)
CAS RN: 1072951-65-5
2-[(4′-CHLORO-1-NAPHTHYLOXY)METHYL]PHENYLBORONIC ACID
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260101 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1072951-65-5
- Purity/Analytical Methods: >99.0%
1072951-65-5 / [2-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]boronic acid
2-[(4'-Chloro-1-naphthyloxy)methyl]phenylboronic acid | MFCD08705266 | [2-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]boronic acid
Basic Information
CAS
1072951-65-5
Multi CAS
No
Molecular Formula
C17H14BClO3
Molecular Weight
312.600000
Exact Mass
312.072452
SMILES
B(C1=CC=CC=C1COC2=CC=C(C3=CC=CC=C32)Cl)(O)O
InChI
InChI=1S/C17H14BClO3/c19-16-9-10-17(14-7-3-2-6-13(14)16)22-11-12-5-1-4-8-15(12)18(20)21/h1-10,20-21H,11H2
InChIKey
IAOBABROWUQOMY-UHFFFAOYSA-N
Synonyms
2-[(4'-Chloro-1-naphthyloxy)methyl]phenylboronic acid
MFCD08705266
[2-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]boronic acid
(2-{[(4-Chloronaphthalen-1-yl)oxy]methyl}phenyl)boronic acid
SCHEMBL2558478
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.56
TPSA
49.69
LogP / Solubility
WLOGP
2.75
MLOGP
2.44
XLogP3
2.75
Consensus LogP
2.65
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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)
-2.67
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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