CAS RN: 1092348-87-2
METHYL 6,7-DIMETHOXY-1-OXOINDANE-4-CARBOXYLATE
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- Product code: starshine_CAS1092348-87-2
- Purity/Analytical Methods: >99.0%
1092348-87-2 / methyl 6,7-dimethoxy-1-oxo-2,3-dihydroindene-4-carboxylate
Methyl 6,7-dimethoxy-1-oxo-2,3-dihydro-1H-indene-4-carboxylate | Methyl6,7-dimethoxy-1-oxo-2,3-dihydro-1H-indene-4-carboxylate | MFCD11518625
Basic Information
CAS
1092348-87-2
Multi CAS
Yes
Molecular Formula
C13H14O5
Molecular Weight
250.250000
Exact Mass
250.084124
SMILES
COC1=C(C2=C(CCC2=O)C(=C1)C(=O)OC)OC
InChI
InChI=1S/C13H14O5/c1-16-10-6-8(13(15)18-3)7-4-5-9(14)11(7)12(10)17-2/h6H,4-5H2,1-3H3
InChIKey
ZDFLNOMIZLFVTQ-UHFFFAOYSA-N
Synonyms
Methyl 6,7-dimethoxy-1-oxo-2,3-dihydro-1H-indene-4-carboxylate
Methyl6,7-dimethoxy-1-oxo-2,3-dihydro-1H-indene-4-carboxylate
MFCD11518625
methyl 6,7-dimethoxy-1-oxo-2,3-dihydroindene-4-carboxylate
Methyl 6,7-dimethoxy-1-oxoindane-4-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
63.54
TPSA
61.83
LogP / Solubility
WLOGP
1.62
MLOGP
1.43
XLogP3
1.5
Consensus LogP
1.52
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
