CAS RN: 1131770-46-1
2-(2-Chloro-5-iodine benzyl)-5-(3-(6-fluoro-pyridyl)) thiophene
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260302 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1131770-46-1
- Purity/Analytical Methods: >99.0%
1131770-46-1 / 5-[5-[(2-chloro-5-iodophenyl)methyl]thiophen-2-yl]-2-fluoropyridine
5-(5-(2-Chloro-5-iodobenzyl)thiophen-2-yl)-2-fluoropyridine | 5-[5-[(2-CHLORO-5-IODOPHENYL)METHYL]-2-THIENYL]-2-FLUOROPYRIDINE | MFCD12405595
Basic Information
CAS
1131770-46-1
Multi CAS
No
Molecular Formula
C16H10ClFINS
Molecular Weight
429.700000
Exact Mass
428.925120
SMILES
C1=CC(=C(C=C1I)CC2=CC=C(S2)C3=CN=C(C=C3)F)Cl
InChI
InChI=1S/C16H10ClFINS/c17-14-4-2-12(19)7-11(14)8-13-3-5-15(21-13)10-1-6-16(18)20-9-10/h1-7,9H,8H2
InChIKey
QMWRODWMUFMTIX-UHFFFAOYSA-N
Synonyms
5-(5-(2-Chloro-5-iodobenzyl)thiophen-2-yl)-2-fluoropyridine
5-[5-[(2-CHLORO-5-IODOPHENYL)METHYL]-2-THIENYL]-2-FLUOROPYRIDINE
MFCD12405595
5-[5-[(2-chloro-5-iodophenyl)methyl]thiophen-2-yl]-2-fluoropyridine
5-{5-[(2-chloro-5-iodophenyl)methyl]thiophen-2-yl}-2-fluoropyridine
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
94.48
TPSA
12.89
LogP / Solubility
WLOGP
5.8
MLOGP
5.13
XLogP3
5.9
Consensus LogP
5.61
Log S (ESOL)
-6.56
Class (ESOL)
Insoluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.63
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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