CAS RN: 120686-00-2
5-Quinolinecarboxylic acid, 7,8-dihydro-6-hydroxy-2-Methoxy-, Methyleste
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260629 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS120686-00-2
- Purity/Analytical Methods: >99.0%
120686-00-2 / methyl 6-hydroxy-2-methoxy-7,8-dihydroquinoline-5-carboxylate
METHYL 6-HYDROXY-2-METHOXY-7,8-DIHYDROQUINOLINE-5-CARBOXYLATE | DTXSID80715968 | RefChem:356327
Basic Information
CAS
120686-00-2
Multi CAS
No
Molecular Formula
C12H13NO4
Molecular Weight
235.240000
Exact Mass
235.084458
SMILES
COC1=NC2=C(C=C1)C(=C(CC2)O)C(=O)OC
InChI
InChI=1S/C12H13NO4/c1-16-10-6-3-7-8(13-10)4-5-9(14)11(7)12(15)17-2/h3,6,14H,4-5H2,1-2H3
InChIKey
OPTRBDFGSOAYQF-UHFFFAOYSA-N
Synonyms
METHYL 6-HYDROXY-2-METHOXY-7,8-DIHYDROQUINOLINE-5-CARBOXYLATE
DTXSID80715968
RefChem:356327
DTXCID30666714
MFCD26406741
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.67
TPSA
68.65
LogP / Solubility
WLOGP
1.48
MLOGP
1.31
XLogP3
1.8
Consensus LogP
1.53
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-3.11
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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