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: 1g, 0.25g, 5g
- Available purity: ≥97%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
81311-95-7 / (E)-3-(furan-3-yl)prop-2-enoic acid
Basic Information
CAS
81311-95-7
Multi CAS
Yes
Molecular Formula
C7H6O3
Molecular Weight
138.120000
Exact Mass
138.031694
InChI
InChI=1S/C7H6O3/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)/b2-1+
InChIKey
JHAPZUDWRRBZHZ-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.38
TPSA
50.44
LogP / Solubility
WLOGP
1.38
MLOGP
1.2
XLogP3
1.1
Consensus LogP
1.23
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-2.58
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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