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CAS 142978-18-5 9-(2-CARBOXY-2-CYANOVINYL)JULOLIDINE molecular structure lightbox
CAS RN: 142978-18-5

9-(2-CARBOXY-2-CYANOVINYL)JULOLIDINE

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8 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250614 25mg In stock Shanghai, Shandong Inquiry
Batchno.20250218 5mg In stock Shanghai Inquiry
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Batchno.20250529 100mg Out of stock Inquiry
Batchno.20260619 10mg In stock Shanghai Inquiry
Batchno.20260530 1mg In stock Shanghai Inquiry
Batchno.20260509 25mg Out of stock Inquiry
Batchno.20260523 50mg Out of stock Inquiry
Batchno.20250418 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS142978-18-5
  • Purity/Analytical Methods: >99.0%
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142978-18-5 / (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid

Standard CAS: 142978-18-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
142978-18-5
Multi CAS
No
Molecular Formula
C16H16N2O2
Molecular Weight
268.310000
Exact Mass
268.121178
SMILES
C1CC2=CC(=CC3=C2N(C1)CCC3)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C16H16N2O2/c17-10-14(16(19)20)9-11-7-12-3-1-5-18-6-2-4-13(8-11)15(12)18/h7-9H,1-6H2,(H,19,20)/b14-9+
InChIKey
JXENNHTVELFRHV-NTEUORMPSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.52
TPSA
64.33

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.7
Consensus LogP
2.39
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

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
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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