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CAS 1146-99-2 2-(4-CHLOROPHENYL)INDANE-1,3-DIONE molecular structure lightbox
CAS RN: 1146-99-2

2-(4-CHLOROPHENYL)INDANE-1,3-DIONE

  • Product code: SSC-014311
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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: ≥95%
  • 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 1146-99-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1146-99-2 / 2-(4-chlorophenyl)indene-1,3-dione

Clorindione | Chlophenadione | 2-(4-Chlorophenyl)-1H-indene-1,3(2H)-dione

Standard CAS: 1146-99-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1146-99-2
Multi CAS
No
Molecular Formula
C15H9ClO2
Molecular Weight
256.680000
Exact Mass
256.029107
SMILES
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
InChIKey
NJDUWAXIURWWLN-UHFFFAOYSA-N
Synonyms
Clorindione Chlophenadione 2-(4-Chlorophenyl)-1H-indene-1,3(2H)-dione Clorindiona Clorindionum

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
69.3
TPSA
34.14

LogP / Solubility

WLOGP
3.5
MLOGP
3.09
XLogP3
3.5
Consensus LogP
3.36
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly 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)
-1.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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