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CAS 94856-39-0 2-CHLORO-6,7-DIMETHYLQUINOLINE-3-CARBALDEHYDE molecular structure lightbox
CAS RN: 94856-39-0

2-CHLORO-6,7-DIMETHYLQUINOLINE-3-CARBALDEHYDE

  • Product code: SSC-210054
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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 94856-39-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

94856-39-0 / 2-chloro-6,7-dimethylquinoline-3-carbaldehyde

Standard CAS: 94856-39-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
94856-39-0
Multi CAS
Yes
Molecular Formula
C12H10CLNO
Molecular Weight
219.660000
Exact Mass
219.045092
InChI
InChI=1S/C12H10ClNO/c1-7-3-9-5-10(6-15)12(13)14-11(9)4-8(7)2/h3-6H,1-2H3
InChIKey
MRKMNOLGKUJUSJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
61.61
TPSA
29.96

LogP / Solubility

WLOGP
3.32
MLOGP
2.92
XLogP3
3.3
Consensus LogP
3.18
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-1.7

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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