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CAS 949108-68-3 10-(4-chlorophenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide molecular structure lightbox
CAS RN: 949108-68-3

10-(4-chlorophenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250924 25mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINH887600
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949108-68-3 / 8-(4-chlorophenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

Standard CAS: 949108-68-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
949108-68-3
Multi CAS
No
Molecular Formula
C19H18BCLF2N2
Molecular Weight
358.600000
Exact Mass
358.121963
InChI
InChI=1S/C19H18BClF2N2/c1-11-9-13(3)24-18(11)17(15-5-7-16(21)8-6-15)19-12(2)10-14(4)25(19)20(24,22)23/h5-10H,1-4H3
InChIKey
DPZXVTMLCXFHOO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
99.45
TPSA
7.94

LogP / Solubility

WLOGP
5.19
MLOGP
4.58
XLogP3
5.19
Consensus LogP
4.99
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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