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CAS 3785-01-1 DASPEI molecular structure lightbox
CAS RN: 3785-01-1

DASPEI

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260215 100mg In stock Shanghai Inquiry
Batchno.20250811 1g In stock Shanghai Inquiry
Batchno.20250205 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS3785-01-1
  • Purity/Analytical Methods: >99.0%
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3785-01-1 / 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

Standard CAS: 3785-01-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3785-01-1
Multi CAS
Yes
Molecular Formula
C17H21In2
Molecular Weight
380.270000
Exact Mass
380.074950
InChI
InChI=1S/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChIKey
AMAXNNVXIBDEMV-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
82.01
TPSA
7.12

LogP / Solubility

WLOGP
0.23
MLOGP
0.23
XLogP3
0.23
Consensus LogP
0.23
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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