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CAS 1190988-98-7 6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane molecular structure lightbox
CAS RN: 1190988-98-7

6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1190988-98-7
  • Purity/Analytical Methods: >99.0%
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1190988-98-7 / 6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane

6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane | MFCD28400570 | starbld0018940

Standard CAS: 1190988-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1190988-98-7
Multi CAS
No
Molecular Formula
C14H20BF2NO2
Molecular Weight
283.120000
Exact Mass
283.155515
SMILES
B1(OCCN(CCO1)CCCC)C2=C(C=C(C=C2)F)F
InChI
InChI=1S/C14H20BF2NO2/c1-2-3-6-18-7-9-19-15(20-10-8-18)13-5-4-12(16)11-14(13)17/h4-5,11H,2-3,6-10H2,1H3
InChIKey
TVKNBFFXRJYTMU-UHFFFAOYSA-N
Synonyms
6-butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane MFCD28400570 starbld0018940 CS-0188973 I12672

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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