CAS RN: 13679-46-4
FURFURYL METHYL ETHER
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS13679-46-4
- Purity/Analytical Methods: >99.0%
13679-46-4 / 2-(methoxymethyl)furan
Basic Information
CAS
13679-46-4
Multi CAS
No
Molecular Formula
C6H8O2
Molecular Weight
112.130000
Exact Mass
112.052429
SMILES
COCC1=CC=CO1
InChI
InChI=1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3
InChIKey
GANSPRKOWQQXPE-UHFFFAOYSA-N
Physical Properties
Boiling Point
134.00 to 135.00 °C. @ 760.00 mm Hg
Density
1.013-1.019
Physical Description
Clear to yellow liquid; Airy, roasted coffee aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
29.42
TPSA
22.37
LogP / Solubility
WLOGP
1.43
MLOGP
1.24
XLogP3
0.9
Consensus LogP
1.19
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
