CAS RN: 1190988-97-6
6-butyl-2-(3,5-difluorophenyl)-1,3,6,2-dioxazaborocane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260507 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1190988-97-6
- Purity/Analytical Methods: >99.0%
1190988-97-6 / 6-butyl-2-(3,5-difluorophenyl)-1,3,6,2-dioxazaborocane
6-butyl-2-(3,5-difluorophenyl)-1,3,6,2-dioxazaborocane | 3,5-Difluorophenylboronic acid N-butyldiethanolamine ester | MFCD19105356
Basic Information
CAS
1190988-97-6
Multi CAS
Yes
Molecular Formula
C14H20BF2NO2
Molecular Weight
283.120000
Exact Mass
283.155515
SMILES
B1(OCCN(CCO1)CCCC)C2=CC(=CC(=C2)F)F
InChI
InChI=1S/C14H20BF2NO2/c1-2-3-4-18-5-7-19-15(20-8-6-18)12-9-13(16)11-14(17)10-12/h9-11H,2-8H2,1H3
InChIKey
LPKLQPZPVJFHBL-UHFFFAOYSA-N
Synonyms
6-butyl-2-(3,5-difluorophenyl)-1,3,6,2-dioxazaborocane
3,5-Difluorophenylboronic acid N-butyldiethanolamine ester
MFCD19105356
AKOS027282772
CS-0189956
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
75
TPSA
21.7
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
1.81
Consensus LogP
1.74
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-3.16
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
1.5
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