CAS RN: 223141-46-6
1,2,3,4-Tetrahydroquinolin-4-ol
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS223141-46-6
- Purity/Analytical Methods: >99.0%
223141-46-6 / ethyl 7-chloro-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
Basic Information
CAS
223141-46-6
Multi CAS
No
Molecular Formula
C10H10ClN3O2
Molecular Weight
239.660000
Exact Mass
239.046154
SMILES
CCOC(=O)C1=C(N2C(=CC(=N2)C)N=C1)Cl
InChI
InChI=1S/C10H10ClN3O2/c1-3-16-10(15)7-5-12-8-4-6(2)13-14(8)9(7)11/h4-5H,3H2,1-2H3
InChIKey
CMIZKEXUPWJMQL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
58.69
TPSA
56.49
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86
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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