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CAS 435345-04-3 2-PyridineethanaMine, b,b-difluoro-, benzenesulfonate (1:1) molecular structure lightbox
CAS RN: 435345-04-3

2-PyridineethanaMine, b,b-difluoro-, benzenesulfonate (1:1)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250915 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS435345-04-3
  • Purity/Analytical Methods: >99.0%
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435345-04-3 / benzenesulfonic acid;2,2-difluoro-2-pyridin-2-ylethanamine

Standard CAS: 435345-04-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
435345-04-3
Multi CAS
No
Molecular Formula
C13F2H14N2O3S
Molecular Weight
316.330000
Exact Mass
316.069320
InChI
InChI=1S/C7H8F2N2.C6H6O3S/c8-7(9,5-10)6-3-1-2-4-11-6;7-10(8,9)6-4-2-1-3-5-6/h1-4H,5,10H2;1-5H,(H,7,8,9)
InChIKey
RZDXBFLRLZSAKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.44
TPSA
93.28

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.07
Consensus LogP
1.99
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

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
2.5

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