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, 500g
- Available purity: >97%
- Inventory rows with stock: 2
- 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.
611-13-2 / methyl furan-2-carboxylate
Basic Information
CAS
611-13-2
Multi CAS
Yes
Molecular Formula
C6H6O3
Molecular Weight
126.110000
Exact Mass
126.031694
InChI
InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChIKey
HDJLSECJEQSPKW-UHFFFAOYSA-N
Physical Properties
Boiling Point
181.00 to 182.00 °C. @ 760.00 mm Hg
Density
1.176-1.181
Physical Description
Liquid
Colourless to pale yellow liquid, berry, fruity, winey, heavy odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
30.05
TPSA
39.44
LogP / Solubility
WLOGP
1.07
MLOGP
0.93
XLogP3
1
Consensus LogP
1
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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5-Hydroxymethyl-2-furaldehyde (stabilized with Water)
- CAS RN: 67-47-0
- Product Code: SSC-176657
