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CAS 216978-79-9 1,1,7,7-Tetramethyljulolidine-9-carboxaldehyde molecular structure lightbox
CAS RN: 216978-79-9

1,1,7,7-Tetramethyljulolidine-9-carboxaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250928 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS216978-79-9
  • Purity/Analytical Methods: >99.0%
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216978-79-9 / 4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbaldehyde

Standard CAS: 216978-79-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216978-79-9
Multi CAS
No
Molecular Formula
C17H23NO
Molecular Weight
257.370000
Exact Mass
257.177964
SMILES
CC1(CCN2CCC(C3=C2C1=CC(=C3)C=O)(C)C)C
InChI
InChI=1S/C17H23NO/c1-16(2)5-7-18-8-6-17(3,4)14-10-12(11-19)9-13(16)15(14)18/h9-11H,5-8H2,1-4H3
InChIKey
FDVCQFAKOKLXGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
79.33
TPSA
20.31

LogP / Solubility

WLOGP
3.67
MLOGP
3.23
XLogP3
4
Consensus LogP
3.63
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

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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