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CAS 14802-30-3 (E)-4′-Methylchalcone molecular structure lightbox
CAS RN: 14802-30-3

(E)-4′-Methylchalcone

  • Product code: SSC-058467
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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 14802-30-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

14802-30-3 / (E)-1-(4-methylphenyl)-3-phenylprop-2-en-1-one

Standard CAS: 14802-30-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14802-30-3
Multi CAS
No
Molecular Formula
C16H14O
Molecular Weight
222.280000
Exact Mass
222.104465
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C16H14O/c1-13-7-10-15(11-8-13)16(17)12-9-14-5-3-2-4-6-14/h2-12H,1H3/b12-9+
InChIKey
SSXZWAYXQSKEMV-FMIVXFBMSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
70.99
TPSA
17.07

LogP / Solubility

WLOGP
3.89
MLOGP
3.43
XLogP3
3.4
Consensus LogP
3.57
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.31

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, and P501

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