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CAS 118259-88-4 5-CHLORO-2,3-DIHYDRO-2,2-DIMETHYL-1H-INDEN-1-ONE molecular structure lightbox
CAS RN: 118259-88-4

5-CHLORO-2,3-DIHYDRO-2,2-DIMETHYL-1H-INDEN-1-ONE

  • Product code: SSC-018055
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 118259-88-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

118259-88-4 / 5-chloro-2,2-dimethyl-3H-inden-1-one

5-Chloro-2,2-dimethyl-2,3-dihydro-1H-inden-1-one | DTXSID90625221 | RefChem:302271

Standard CAS: 118259-88-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118259-88-4
Multi CAS
No
Molecular Formula
C11H11ClO
Molecular Weight
194.660000
Exact Mass
194.049843
SMILES
CC1(CC2=C(C1=O)C=CC(=C2)Cl)C
InChI
InChI=1S/C11H11ClO/c1-11(2)6-7-5-8(12)3-4-9(7)10(11)13/h3-5H,6H2,1-2H3
InChIKey
LHVGMXUJEBZIIM-UHFFFAOYSA-N
Synonyms
5-Chloro-2,2-dimethyl-2,3-dihydro-1H-inden-1-one DTXSID90625221 RefChem:302271 DTXCID90575974 1H-Inden-1-one, 5-chloro-2,3-dihydro-2,2-dimethyl-

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
53.27
TPSA
17.07

LogP / Solubility

WLOGP
3.11
MLOGP
2.73
XLogP3
3.2
Consensus LogP
3.01
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-1.7

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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