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CAS 114995-34-5 7-chloro-3-azafluorenone molecular structure lightbox
CAS RN: 114995-34-5

7-chloro-3-azafluorenone

  • Product code: SSC-014674
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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 114995-34-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

114995-34-5 / 7-chloroindeno[1,2-c]pyridin-5-one

5H-Indeno[1,2-b]pyridin-5-one, 7-chloro- | 7-chloro-5H-Indeno[1,2-b]pyridin-5-one | SCHEMBL22609092

Standard CAS: 114995-34-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114995-34-5
Multi CAS
Yes
Molecular Formula
C12H6ClNO
Molecular Weight
215.630000
Exact Mass
215.013792
SMILES
C1=CC2=C(C=C1Cl)C(=O)C3=C2C=NC=C3
InChI
InChI=1S/C12H6ClNO/c13-7-1-2-8-10(5-7)12(15)9-3-4-14-6-11(8)9/h1-6H
InChIKey
XDEOLJIUSTWBFC-UHFFFAOYSA-N
Synonyms
5H-Indeno[1,2-b]pyridin-5-one, 7-chloro- 7-chloro-5H-Indeno[1,2-b]pyridin-5-one SCHEMBL22609092 DTXSID20544779 DA-16371

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
H-bond acceptors
2
Molar refractivity
58.12
TPSA
29.96

LogP / Solubility

WLOGP
2.95
MLOGP
2.59
XLogP3
2.6
Consensus LogP
2.71
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-1.94

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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