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CAS 100122-02-9 4-Chloro-6,7-dimethoxy-2-methylquinoline molecular structure lightbox
CAS RN: 100122-02-9

4-Chloro-6,7-dimethoxy-2-methylquinoline

  • Product code: SSC-000488
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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 100122-02-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

100122-02-9 / 4-chloro-6,7-dimethoxy-2-methylquinoline

4-chloro-6,7-dimethoxy-2-methylquinoline | 4-Chloro-6,7-dimethoxy-2-methyl-quinoline | MFCD11868302

Standard CAS: 100122-02-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100122-02-9
Multi CAS
No
Molecular Formula
C12H12ClNO2
Molecular Weight
237.680000
Exact Mass
237.055656
SMILES
CC1=CC(=C2C=C(C(=CC2=N1)OC)OC)Cl
InChI
InChI=1S/C12H12ClNO2/c1-7-4-9(13)8-5-11(15-2)12(16-3)6-10(8)14-7/h4-6H,1-3H3
InChIKey
RBFMLSFDCICSHW-UHFFFAOYSA-N
Synonyms
4-chloro-6,7-dimethoxy-2-methylquinoline 4-Chloro-6,7-dimethoxy-2-methyl-quinoline MFCD11868302 SCHEMBL17372585 BS-51772

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
64.59
TPSA
31.35

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
3.2
Consensus LogP
3.08
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
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)
-1.89

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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