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CAS 113388-98-0 3-(NAPHTHALEN-2-YL)ACRYLALDEHYDE molecular structure lightbox
CAS RN: 113388-98-0

3-(NAPHTHALEN-2-YL)ACRYLALDEHYDE

  • Product code: SSC-013512
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 113388-98-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

113388-98-0 / 3-naphthalen-2-ylprop-2-enal

3-(naphthalen-2-yl)acrylaldehyde | 3-naphthalen-2-ylprop-2-enal | SCHEMBL834112

Standard CAS: 113388-98-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113388-98-0
Multi CAS
Yes
Molecular Formula
C13H10O
Molecular Weight
182.220000
Exact Mass
182.073165
SMILES
C1=CC=C2C=C(C=CC2=C1)C=CC=O
InChI
InChI=1S/C13H10O/c14-9-3-4-11-7-8-12-5-1-2-6-13(12)10-11/h1-10H/b4-3+
InChIKey
LGDJTQJRMBMCIS-ONEGZZNKSA-N
Synonyms
3-(naphthalen-2-yl)acrylaldehyde 3-naphthalen-2-ylprop-2-enal SCHEMBL834112 SCHEMBL834113 DTXSID20345187

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
59.05
TPSA
17.07

LogP / Solubility

WLOGP
3.05
MLOGP
2.68
XLogP3
3.4
Consensus LogP
3.04
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
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
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66

Drug-likeness / Medicinal Chemistry

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

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