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CAS 114858-39-8 6-CHLORO-2-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 114858-39-8

6-CHLORO-2-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-014573
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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 114858-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

114858-39-8 / ethyl 6-chloro-2-methylquinoline-3-carboxylate

ETHYL 6-CHLORO-2-METHYLQUINOLINE-3-CARBOXYLATE | DTXSID60461315 | RefChem:344538

Standard CAS: 114858-39-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114858-39-8
Multi CAS
No
Molecular Formula
C13H12ClNO2
Molecular Weight
249.690000
Exact Mass
249.055656
SMILES
CCOC(=O)C1=C(N=C2C=CC(=CC2=C1)Cl)C
InChI
InChI=1S/C13H12ClNO2/c1-3-17-13(16)11-7-9-6-10(14)4-5-12(9)15-8(11)2/h4-7H,3H2,1-2H3
InChIKey
KZZFZNSEHULNFN-UHFFFAOYSA-N
Synonyms
ETHYL 6-CHLORO-2-METHYLQUINOLINE-3-CARBOXYLATE DTXSID60461315 RefChem:344538 DTXCID50412134 6-Chloro-2-methylquinoline-3-carboxylic acid ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
67.45
TPSA
39.19

LogP / Solubility

WLOGP
3.37
MLOGP
2.97
XLogP3
3.4
Consensus LogP
3.25
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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)
-1.85

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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