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CAS 114935-92-1 Methyl4-chloroquinoline-2-carboxylate molecular structure lightbox
CAS RN: 114935-92-1

Methyl4-chloroquinoline-2-carboxylate

  • Product code: SSC-014628
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 1g, 10g, 0.25g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 114935-92-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Hong Kong Inquiry
1g >97% 3 In Stock Hong Kong Inquiry
10g >97% 2 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
5g >97% 1 In Stock Beijing Inquiry

114935-92-1 / methyl 4-chloroquinoline-2-carboxylate

METHYL 4-CHLOROQUINOLINE-2-CARBOXYLATE | RefChem:816372 | 856-124-8

Standard CAS: 114935-92-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114935-92-1
Multi CAS
No
Molecular Formula
C11H8ClNO2
Molecular Weight
221.640000
Exact Mass
221.024356
SMILES
COC(=O)C1=NC2=CC=CC=C2C(=C1)Cl
InChI
InChI=1S/C11H8ClNO2/c1-15-11(14)10-6-8(12)7-4-2-3-5-9(7)13-10/h2-6H,1H3
InChIKey
AAHYMHHQOLSODU-UHFFFAOYSA-N
Synonyms
METHYL 4-CHLOROQUINOLINE-2-CARBOXYLATE RefChem:816372 856-124-8 Methyl4-Chloroquinoline-2-carboxylate MFCD14706446

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
58.09
TPSA
39.19

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
3
Consensus LogP
2.68
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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)
-2.17

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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