CAS RN: 116047-26-8
Methyl 8-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylate
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250306 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS116047-26-8
- Purity/Analytical Methods: >99.0%
116047-26-8 / methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
Methyl 8-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylate | DTXSID10450875 | RefChem:356461
Basic Information
CAS
116047-26-8
Multi CAS
No
Molecular Formula
C12H12O3
Molecular Weight
204.220000
Exact Mass
204.078644
SMILES
COC(=O)C1=CC2=C(CCCC2=O)C=C1
InChI
InChI=1S/C12H12O3/c1-15-12(14)9-6-5-8-3-2-4-11(13)10(8)7-9/h5-7H,2-4H2,1H3
InChIKey
CIZUNRVGSYFMQM-UHFFFAOYSA-N
Synonyms
Methyl 8-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylate
DTXSID10450875
RefChem:356461
DTXCID60401695
Methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
55.05
TPSA
43.37
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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