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CAS 1016737-91-9 4-chloro-6-(difluoromethoxy)quinoline-3-carbonitrile molecular structure lightbox
CAS RN: 1016737-91-9

4-chloro-6-(difluoromethoxy)quinoline-3-carbonitrile

  • Product code: SSC-002544
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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: 0.1g
  • 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 1016737-91-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1016737-91-9 / 4-chloro-6-(difluoromethoxy)quinoline-3-carbonitrile

4-chloro-6-(difluoromethoxy)quinoline-3-carbonitrile | RefChem:521552 | 100-488-6

Standard CAS: 1016737-91-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1016737-91-9
Multi CAS
No
Molecular Formula
C11H5ClF2N2O
Molecular Weight
254.620000
Exact Mass
254.005847
SMILES
C1=CC2=NC=C(C(=C2C=C1OC(F)F)Cl)C#N
InChI
InChI=1S/C11H5ClF2N2O/c12-10-6(4-15)5-16-9-2-1-7(3-8(9)10)17-11(13)14/h1-3,5,11H
InChIKey
PPVQLMSNIVNXMO-UHFFFAOYSA-N
Synonyms
4-chloro-6-(difluoromethoxy)quinoline-3-carbonitrile RefChem:521552 100-488-6 MFCD09932524 AKOS000174307

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
58.1
TPSA
45.91

LogP / Solubility

WLOGP
3.36
MLOGP
2.96
XLogP3
3.5
Consensus LogP
3.27
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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
Yes
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
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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