CAS RN: 117621-06-4
2-(2-Methoxyphenyl)-5-oxotetrahydrofuran-3-carboxylic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS117621-06-4
- Purity/Analytical Methods: >99.0%
117621-06-4 / 2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
2-(2-Methoxyphenyl)-5-oxotetrahydrofuran-3-carboxylic acid | 2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid | MFCD02677730
Basic Information
CAS
117621-06-4
Multi CAS
No
Molecular Formula
C12H12O5
Molecular Weight
236.220000
Exact Mass
236.068473
SMILES
COC1=CC=CC=C1C2C(CC(=O)O2)C(=O)O
InChI
InChI=1S/C12H12O5/c1-16-9-5-3-2-4-7(9)11-8(12(14)15)6-10(13)17-11/h2-5,8,11H,6H2,1H3,(H,14,15)
InChIKey
LMMNYYZCVYAOOF-UHFFFAOYSA-N
Synonyms
2-(2-Methoxyphenyl)-5-oxotetrahydrofuran-3-carboxylic acid
2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
MFCD02677730
Maybridge1_002077
2-(2-methoxyphenyl)-5-oxo-2,3,4-trihydrofuran-3-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.57
TPSA
72.83
LogP / Solubility
WLOGP
1.38
MLOGP
1.22
XLogP3
0.9
Consensus LogP
1.17
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately 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)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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