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CAS 22758-34-5 ANILINOACETALDEHYDE DIETHYL ACETAL molecular structure lightbox
CAS RN: 22758-34-5

ANILINOACETALDEHYDE DIETHYL ACETAL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250617 1g / 5g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS22758-34-5
  • Purity/Analytical Methods: >99.0%
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22758-34-5 / N-(2,2-diethoxyethyl)aniline

Standard CAS: 22758-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22758-34-5
Multi CAS
No
Molecular Formula
C12H19NO2
Molecular Weight
209.280000
Exact Mass
209.141579
SMILES
CCOC(CNC1=CC=CC=C1)OCC
InChI
InChI=1S/C12H19NO2/c1-3-14-12(15-4-2)10-13-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3
InChIKey
DHGUGEBXVGPRRD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.97
TPSA
30.49

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
2.5
Consensus LogP
2.4
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly 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)
-2.22

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
1.5

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