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CAS 1504-75-2 2-Propenal, 3-(4-methylphenyl)- molecular structure lightbox
CAS RN: 1504-75-2

2-Propenal, 3-(4-methylphenyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260302 1g / 5g / 25g / 100g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1504-75-2
  • Purity/Analytical Methods: >99.0%
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1504-75-2 / (E)-3-(4-methylphenyl)prop-2-enal

Standard CAS: 1504-75-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1504-75-2
Multi CAS
No
Molecular Formula
C10H10O
Molecular Weight
146.190000
Exact Mass
146.073165
SMILES
CC1=CC=C(C=C1)/C=C/C=O
InChI
InChI=1S/C10H10O/c1-9-4-6-10(7-5-9)3-2-8-11/h2-8H,1H3/b3-2+
InChIKey
DKOUYOVAEBQFHU-NSCUHMNNSA-N

Physical Properties

Melting Point
41.5 °C
Boiling Point
154.00 °C. @ 25.00 mm Hg
Physical Description
Solid Yellowish crystals
State
Solid

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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