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CAS 120067-46-1 6-ethynyl-3,4-dihydroquinolin-2(1H)-one molecular structure lightbox
CAS RN: 120067-46-1

6-ethynyl-3,4-dihydroquinolin-2(1H)-one

  • Product code: SSC-020851
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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: 0.25g
  • Available purity: ＞97%
  • 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 120067-46-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

120067-46-1 / 6-ethynyl-3,4-dihydro-1H-quinolin-2-one

6-ethynyl-3,4-dihydroquinolin-2(1H)-one | 6-ethynyl-3,4-dihydro-1H-quinolin-2-one | 6-ethynyl-1,2,3,4-tetrahydroquinolin-2-one

Standard CAS: 120067-46-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120067-46-1
Multi CAS
No
Molecular Formula
C11H9NO
Molecular Weight
171.190000
Exact Mass
171.068414
SMILES
C#CC1=CC2=C(C=C1)NC(=O)CC2
InChI
InChI=1S/C11H9NO/c1-2-8-3-5-10-9(7-8)4-6-11(13)12-10/h1,3,5,7H,4,6H2,(H,12,13)
InChIKey
XYZLICSXYULWBN-UHFFFAOYSA-N
Synonyms
6-ethynyl-3,4-dihydroquinolin-2(1H)-one 6-ethynyl-3,4-dihydro-1H-quinolin-2-one 6-ethynyl-1,2,3,4-tetrahydroquinolin-2-one SCHEMBL10464380 6-ethynyl-3,4-dihydrocarbostyril

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.33
TPSA
29.1

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.3
Consensus LogP
1.4
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately 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)
-2.66

Drug-likeness / Medicinal Chemistry

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

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