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CAS 1133115-50-0 Methyl4-chloro-7-methoxyquinoline-2-carboxylate molecular structure lightbox
CAS RN: 1133115-50-0

Methyl4-chloro-7-methoxyquinoline-2-carboxylate

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  • Product code: starshine_CAS1133115-50-0
  • Purity/Analytical Methods: >99.0%
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1133115-50-0 / methyl 4-chloro-7-methoxyquinoline-2-carboxylate

METHYL 4-CHLORO-7-METHOXYQUINOLINE-2-CARBOXYLATE | MFCD11855871 | METHYL4-CHLORO-7-METHOXYQUINOLINE-2-CARBOXYLATE

Standard CAS: 1133115-50-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1133115-50-0
Multi CAS
No
Molecular Formula
C12H10ClNO3
Molecular Weight
251.660000
Exact Mass
251.034921
SMILES
COC1=CC2=C(C=C1)C(=CC(=N2)C(=O)OC)Cl
InChI
InChI=1S/C12H10ClNO3/c1-16-7-3-4-8-9(13)6-11(12(15)17-2)14-10(8)5-7/h3-6H,1-2H3
InChIKey
OTOZREHULJJZJV-UHFFFAOYSA-N
Synonyms
METHYL 4-CHLORO-7-METHOXYQUINOLINE-2-CARBOXYLATE MFCD11855871 METHYL4-CHLORO-7-METHOXYQUINOLINE-2-CARBOXYLATE DTXSID60674822 AKOS015850350

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
64.64
TPSA
48.42

LogP / Solubility

WLOGP
2.68
MLOGP
2.37
XLogP3
3
Consensus LogP
2.68
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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