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CAS 39511-08-5 3-(2-FURYL)ACROLEIN molecular structure lightbox
CAS RN: 39511-08-5

3-(2-FURYL)ACROLEIN

  • Product code: SSC-147181
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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: 5g
  • 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 39511-08-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

39511-08-5 / 3-(furan-2-yl)prop-2-enal

Standard CAS: 39511-08-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
39511-08-5
Multi CAS
Yes
Molecular Formula
C7H6O2
Molecular Weight
122.120000
Exact Mass
122.036779
InChI
InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1+
InChIKey
VZIRCHXYMBFNFD-HNQUOIGGSA-N

Physical Properties

Melting Point
129 °F (NTP, 1992)
Boiling Point
275 °F at 14 mmHg (NTP, 1992)
Physical Description
Beta-(2-furyl)acrolein is a light brown powder. Cinnamon odor. (NTP, 1992) White or yellow needles; Cooked spicy-herb aroma
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
33.81
TPSA
30.21

LogP / Solubility

WLOGP
1.49
MLOGP
1.3
XLogP3
1.1
Consensus LogP
1.3
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
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)
-2.41

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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