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CAS 4053-50-3 6-METHOXY-2,2,4-TRIMETHYL-1,2-DIHYDROQUINOLINE molecular structure lightbox
CAS RN: 4053-50-3

6-METHOXY-2,2,4-TRIMETHYL-1,2-DIHYDROQUINOLINE

  • Product code: SSC-148788
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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 4053-50-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

4053-50-3 / 6-methoxy-2,2,4-trimethyl-1H-quinoline

Standard CAS: 4053-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4053-50-3
Multi CAS
No
Molecular Formula
C13H17NO
Molecular Weight
203.280000
Exact Mass
203.131014
InChI
InChI=1S/C13H17NO/c1-9-8-13(2,3)14-12-6-5-10(15-4)7-11(9)12/h5-8,14H,1-4H3
InChIKey
KQICGCZZOQMMAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.35
TPSA
21.26

LogP / Solubility

WLOGP
3.3
MLOGP
2.91
XLogP3
2.7
Consensus LogP
2.97
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-1.62

Drug-likeness / Medicinal Chemistry

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

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