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CAS 103-53-7 Phenethyl cinnamate molecular structure lightbox
CAS RN: 103-53-7

Phenethyl cinnamate

  • Product code: SSC-004407
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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: 100g
  • Available purity: ≥97%
  • 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 103-53-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Beijing Inquiry

103-53-7 / 2-phenylethyl (E)-3-phenylprop-2-enoate

Cinnamic Acid Phenethyl Ester | RefChem:1081742 | Cinnamic Acid 2-Phenylethyl Ester

Standard CAS: 103-53-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
103-53-7
Multi CAS
Yes
Molecular Formula
C17H16O2
Molecular Weight
252.310000
Exact Mass
252.115030
SMILES
C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
InChIKey
MJQVZIANGRDJBT-VAWYXSNFSA-N
Synonyms
Cinnamic Acid Phenethyl Ester RefChem:1081742 Cinnamic Acid 2-Phenylethyl Ester Phenethyl 3-Phenylacrylate SCHEMBL43631

Physical Properties

Melting Point
57 - 59 °C
Boiling Point
300.00 to 301.00 °C. @ 760.00 mm Hg
Physical Description
Solid White crystals, heavy balsamic-like rosy odour
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
76.58
TPSA
26.3

LogP / Solubility

WLOGP
3.49
MLOGP
3.07
XLogP3
4.6
Consensus LogP
3.72
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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)
-1.78

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1542 of 1609 companies (only 4.2% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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