CAS RN: 1312938-19-4
(3-((Dibutylamino)methyl)phenyl)boronic acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250405 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LIND905288
1312938-19-4 / [3-[(dibutylamino)methyl]phenyl]boronic acid
Basic Information
CAS
1312938-19-4
Multi CAS
No
Molecular Formula
C15H26BNO2
Molecular Weight
263.190000
Exact Mass
263.205659
SMILES
B(C1=CC(=CC=C1)CN(CCCC)CCCC)(O)O
InChI
InChI=1S/C15H26BNO2/c1-3-5-10-17(11-6-4-2)13-14-8-7-9-15(12-14)16(18)19/h7-9,12,18-19H,3-6,10-11,13H2,1-2H3
InChIKey
YGJHHPMAIOOJOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.36
TPSA
43.7
LogP / Solubility
WLOGP
1.77
MLOGP
1.56
XLogP3
1.77
Consensus LogP
1.7
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
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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