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CAS 113538-22-0 4-PHENYLCINNAMALDEHYDE molecular structure lightbox
CAS RN: 113538-22-0

4-PHENYLCINNAMALDEHYDE

  • Product code: SSC-013653
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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 113538-22-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

113538-22-0 / (E)-3-(4-phenylphenyl)prop-2-enal

(E)-3-(4-phenylphenyl)prop-2-enal | 3-(4-phenylphenyl)prop-2-enal | SCHEMBL334478

Standard CAS: 113538-22-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113538-22-0
Multi CAS
Yes
Molecular Formula
C15H12O
Molecular Weight
208.250000
Exact Mass
208.088815
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)/C=C/C=O
InChI
InChI=1S/C15H12O/c16-12-4-5-13-8-10-15(11-9-13)14-6-2-1-3-7-14/h1-12H/b5-4+
InChIKey
DEGNTTFHGNUFKP-SNAWJCMRSA-N
Synonyms
(E)-3-(4-phenylphenyl)prop-2-enal 3-(4-phenylphenyl)prop-2-enal SCHEMBL334478 SCHEMBL6016496 DEGNTTFHGNUFKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
66.98
TPSA
17.07

LogP / Solubility

WLOGP
3.57
MLOGP
3.14
XLogP3
3.5
Consensus LogP
3.4
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46

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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