CAS RN: 1092347-56-2
4-Chloro-6-methoxy-indan-1-one
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1092347-56-2
- Purity/Analytical Methods: >99.0%
1092347-56-2 / 4-chloro-6-methoxy-2,3-dihydroinden-1-one
4-Chloro-6-methoxy-2,3-dihydro-1H-inden-1-one | 4-Chloro-6-methoxy-indan-1-one | 4-Chloro-6-methoxy-1-indanone
Basic Information
CAS
1092347-56-2
Multi CAS
No
Molecular Formula
C10H9ClO2
Molecular Weight
196.630000
Exact Mass
196.029107
SMILES
COC1=CC2=C(CCC2=O)C(=C1)Cl
InChI
InChI=1S/C10H9ClO2/c1-13-6-4-8-7(9(11)5-6)2-3-10(8)12/h4-5H,2-3H2,1H3
InChIKey
AXWJUEOGJHUJMW-UHFFFAOYSA-N
Synonyms
4-Chloro-6-methoxy-2,3-dihydro-1H-inden-1-one
4-Chloro-6-methoxy-indan-1-one
4-Chloro-6-methoxy-1-indanone
4-chloro-6-methoxy-2,3-dihydroinden-1-one
SCHEMBL25196987
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.66
TPSA
26.3
LogP / Solubility
WLOGP
2.48
MLOGP
2.18
XLogP3
2.3
Consensus LogP
2.32
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly 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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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