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CAS 17530-69-7 3-CHLORO-5,5-DIMETHYL-2-CYCLOHEXEN-1-ONE molecular structure lightbox
CAS RN: 17530-69-7

3-CHLORO-5,5-DIMETHYL-2-CYCLOHEXEN-1-ONE

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8 package records6 with current stock2 grade groups
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  • Product code: starshine_CAS17530-69-7
  • Purity/Analytical Methods: >99.0%
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17530-69-7 / 3-chloro-5,5-dimethylcyclohex-2-en-1-one

Standard CAS: 17530-69-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17530-69-7
Multi CAS
No
Molecular Formula
C8H11ClO
Molecular Weight
158.620000
Exact Mass
158.049843
SMILES
CC1(CC(=CC(=O)C1)Cl)C
InChI
InChI=1S/C8H11ClO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5H2,1-2H3
InChIKey
PJYTYJGMJDIKEJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.62
H-bond acceptors
1
Molar refractivity
41.96
TPSA
17.07

LogP / Solubility

WLOGP
2.5
MLOGP
2.19
XLogP3
2.1
Consensus LogP
2.26
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-1.91

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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