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CAS 104594-70-9 Phenethyl Caffeate molecular structure lightbox
CAS RN: 104594-70-9

Phenethyl Caffeate

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260622 100g In stock Inquiry
Batchno.20250426 1g In stock Inquiry
Batchno.20260305 250mg In stock Inquiry
Batchno.20250616 25g In stock Inquiry
Batchno.20250903 25mg In stock Inquiry
Batchno.20251002 5g In stock Inquiry
  • Product code: SSC-006362
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 25g, 100g, 5g, 10g, 1g
  • Available purity: ≥98%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104594-70-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 5 In Stock Beijing Inquiry
100g ≥98% 5 In Stock Shanghai Inquiry
5g ≥98% 3 In Stock Shanghai Inquiry
10g ≥98% 3 In Stock Beijing Inquiry
1g ≥98% 2 In Stock Beijing Inquiry

104594-70-9 / 2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Caffeic acid-phenethyl ester | 2-phenylethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate | RefChem:1080633

Standard CAS: 104594-70-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104594-70-9
Multi CAS
Yes
Molecular Formula
C17H16O4
Molecular Weight
284.310000
Exact Mass
284.104859
SMILES
C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
InChIKey
SWUARLUWKZWEBQ-VQHVLOKHSA-N
Synonyms
Caffeic acid-phenethyl ester 2-phenylethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate RefChem:1080633 3,4-Dihydroxycinnamic Acid Phenethyl Ester Spectrum2_000819

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
79.91
TPSA
66.76

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
4.2
Consensus LogP
3.22
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.51
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)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (98.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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