CAS RN: 1031443-55-6
None
Product Availability
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5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251111 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20251022 | 1g | In stock | Shanghai | Inquiry | |
| Batchno.20250719 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20250825 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20260301 | 50mg / 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS1031443-55-6
- Purity/Analytical Methods: >99.0%
1031443-55-6 / 2,2-difluoro-5,11-diiodo-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
C14H15BF2I2N2 | SCHEMBL19107345 | 2,2-difluoro-5,11-diiodo-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
Basic Information
CAS
1031443-55-6
Multi CAS
Yes
Molecular Formula
C14H15BF2I2N2
Molecular Weight
513.900000
Exact Mass
513.938580
SMILES
[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)I)C)C)C)I)C)(F)F
InChI
InChI=1S/C14H15BF2I2N2/c1-6-11(18)9(4)20-13(6)8(3)14-7(2)12(19)10(5)21(14)15(20,16)17/h1-5H3
InChIKey
VSEZFYWRAWNSCS-UHFFFAOYSA-N
Synonyms
C14H15BF2I2N2
SCHEMBL19107345
2,2-difluoro-5,11-diiodo-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
100.25
TPSA
7.94
LogP / Solubility
WLOGP
4.87
MLOGP
4.33
XLogP3
4.87
Consensus LogP
4.69
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.4
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
2.5
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