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CAS 93614-80-3 2-PROPENAL, 3-(3-METHYLPHENYL)-,(2E) molecular structure lightbox
CAS RN: 93614-80-3

2-PROPENAL, 3-(3-METHYLPHENYL)-,(2E)

  • Product code: SSC-207928
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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 93614-80-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

93614-80-3 / (E)-3-(3-methylphenyl)prop-2-enal

Standard CAS: 93614-80-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93614-80-3
Multi CAS
Yes
Molecular Formula
C10H10O
Molecular Weight
146.190000
Exact Mass
146.073165
InChI
InChI=1S/C10H10O/c1-9-4-2-5-10(8-9)6-3-7-11/h2-8H,1H3/b6-3+
InChIKey
SJLLZWMNPJCLBC-ZZXKWVIFSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.28
TPSA
17.07

LogP / Solubility

WLOGP
2.21
MLOGP
1.94
XLogP3
2.3
Consensus LogP
2.15
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.04

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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