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CAS 1333121-80-4 (4-((Dipropylamino)methyl)phenyl)boronic acid molecular structure lightbox
CAS RN: 1333121-80-4

(4-((Dipropylamino)methyl)phenyl)boronic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250213 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LIND905323
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1333121-80-4 / [4-[(dipropylamino)methyl]phenyl]boronic acid

Standard CAS: 1333121-80-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1333121-80-4
Multi CAS
No
Molecular Formula
C13H22BNO2
Molecular Weight
235.130000
Exact Mass
235.174359
SMILES
B(C1=CC=C(C=C1)CN(CCC)CCC)(O)O
InChI
InChI=1S/C13H22BNO2/c1-3-9-15(10-4-2)11-12-5-7-13(8-6-12)14(16)17/h5-8,16-17H,3-4,9-11H2,1-2H3
InChIKey
WHFARMVZSVYSHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.13
TPSA
43.7

LogP / Solubility

WLOGP
0.99
MLOGP
0.87
XLogP3
0.99
Consensus LogP
0.95
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-3.45

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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