CAS RN: 16650-61-6
methyl 2-chloro-1-naphthoate
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS16650-61-6
- Purity/Analytical Methods: >99.0%
16650-61-6 / methyl 2-chloronaphthalene-1-carboxylate
Basic Information
CAS
16650-61-6
Multi CAS
No
Molecular Formula
C12H9ClO2
Molecular Weight
220.650000
Exact Mass
220.029107
SMILES
COC(=O)C1=C(C=CC2=CC=CC=C21)Cl
InChI
InChI=1S/C12H9ClO2/c1-15-12(14)11-9-5-3-2-4-8(9)6-7-10(11)13/h2-7H,1H3
InChIKey
UNAJIEWZUFRWBW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
60.3
TPSA
26.3
LogP / Solubility
WLOGP
3.28
MLOGP
2.89
XLogP3
3.7
Consensus LogP
3.29
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.74
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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