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CAS 79966-13-5 4-Chloro-1-methyl-3-nitro-1H-quinolin-2-one molecular structure lightbox
CAS RN: 79966-13-5

4-Chloro-1-methyl-3-nitro-1H-quinolin-2-one

  • Product code: SSC-188967
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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: 5g
  • 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 79966-13-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

79966-13-5 / 4-chloro-1-methyl-3-nitroquinolin-2-one

Standard CAS: 79966-13-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79966-13-5
Multi CAS
Yes
Molecular Formula
C10H7CLN2O3
Molecular Weight
238.630000
Exact Mass
238.014520
InChI
InChI=1S/C10H7ClN2O3/c1-12-7-5-3-2-4-6(7)8(11)9(10(12)14)13(15)16/h2-5H,1H3
InChIKey
KPDOVJBEKCRATD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
60.85
TPSA
65.14

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
1.9
Consensus LogP
1.95
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
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)
-2.68

Drug-likeness / Medicinal Chemistry

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

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