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CAS 1333314-09-2 (3-(3-(diMethylaMino)propoxy)phenyl)boronic acid molecular structure lightbox
CAS RN: 1333314-09-2

(3-(3-(diMethylaMino)propoxy)phenyl)boronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260310 50mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1333314-09-2
  • Purity/Analytical Methods: >99.0%
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1333314-09-2 / [3-[3-(dimethylamino)propoxy]phenyl]boronic acid

Standard CAS: 1333314-09-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1333314-09-2
Multi CAS
No
Molecular Formula
C11H18BNO3
Molecular Weight
223.080000
Exact Mass
223.137974
SMILES
B(C1=CC(=CC=C1)OCCCN(C)C)(O)O
InChI
InChI=1S/C11H18BNO3/c1-13(2)7-4-8-16-11-6-3-5-10(9-11)12(14)15/h3,5-6,9,14-15H,4,7-8H2,1-2H3
InChIKey
KNIINTVXVDDEBW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.93
TPSA
52.93

LogP / Solubility

WLOGP
-0.3
MLOGP
-0.26
XLogP3
-0.3
Consensus LogP
-0.29
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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