CAS RN: 120072-87-9
methyl 1,2,3,4-tetrahydro-7-methoxy-1-oxo-2-naphthalenecarboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250113 | 1g / 5g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS120072-87-9
- Purity/Analytical Methods: >99.0%
120072-87-9 / methyl 6-methoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
METHYL 6-METHOXY-1-OXO-1,2,3,4-TETRAHYDRONAPHTHALENE-2-CARBOXYLATE | DTXSID30494352 | RefChem:356338
Basic Information
CAS
120072-87-9
Multi CAS
Yes
Molecular Formula
C13H14O4
Molecular Weight
234.250000
Exact Mass
234.089209
SMILES
COC1=CC2=C(C=C1)C(=O)C(CC2)C(=O)OC
InChI
InChI=1S/C13H14O4/c1-16-9-4-6-10-8(7-9)3-5-11(12(10)14)13(15)17-2/h4,6-7,11H,3,5H2,1-2H3
InChIKey
ZMHYDSAWFKQVKL-UHFFFAOYSA-N
Synonyms
METHYL 6-METHOXY-1-OXO-1,2,3,4-TETRAHYDRONAPHTHALENE-2-CARBOXYLATE
DTXSID30494352
RefChem:356338
DTXCID30445162
methyl 6-methoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
61.15
TPSA
52.6
LogP / Solubility
WLOGP
1.61
MLOGP
1.42
XLogP3
2.1
Consensus LogP
1.71
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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