CAS RN: 1092348-21-4
3-Fluoro-5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250304 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1092348-21-4
- Purity/Analytical Methods: >99.0%
1092348-21-4 / 3-fluoro-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxylic acid
3-Fluoro-5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid | 3-FLUORO-5-OXO-6,7,8-TRIHYDRONAPHTHALENE-2-CARBOXYLIC ACID | MFCD11518798
Basic Information
CAS
1092348-21-4
Multi CAS
No
Molecular Formula
C11H9FO3
Molecular Weight
208.180000
Exact Mass
208.053572
SMILES
C1CC2=CC(=C(C=C2C(=O)C1)F)C(=O)O
InChI
InChI=1S/C11H9FO3/c12-9-5-7-6(2-1-3-10(7)13)4-8(9)11(14)15/h4-5H,1-3H2,(H,14,15)
InChIKey
RBNZZVKHQPYOGE-UHFFFAOYSA-N
Synonyms
3-Fluoro-5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
3-FLUORO-5-OXO-6,7,8-TRIHYDRONAPHTHALENE-2-CARBOXYLIC ACID
MFCD11518798
3-fluoro-5-oxo-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SCHEMBL13726505
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.63
TPSA
54.37
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
1.6
Consensus LogP
1.81
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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