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CAS 103368-21-4 (4-METHYL-2-OXO-2H-QUINOLIN-1-YL)-ACETIC ACID molecular structure lightbox
CAS RN: 103368-21-4

(4-METHYL-2-OXO-2H-QUINOLIN-1-YL)-ACETIC ACID

  • Product code: SSC-004848
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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: 5g
  • 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 103368-21-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

103368-21-4 / 2-(4-methyl-2-oxoquinolin-1-yl)acetic acid

(4-Methyl-2-oxo-2H-quinolin-1-yl)-acetic acid | DTXSID20296246 | RefChem:208910

Standard CAS: 103368-21-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103368-21-4
Multi CAS
Yes
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
SMILES
CC1=CC(=O)N(C2=CC=CC=C12)CC(=O)O
InChI
InChI=1S/C12H11NO3/c1-8-6-11(14)13(7-12(15)16)10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,15,16)
InChIKey
VKKWCKNFSMMXJZ-UHFFFAOYSA-N
Synonyms
(4-Methyl-2-oxo-2H-quinolin-1-yl)-acetic acid DTXSID20296246 RefChem:208910 DTXCID70247384 (4-methyl-2-oxoquinolin-1(2H)-yl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.58
TPSA
59.3

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1
Consensus LogP
1.21
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-3.05

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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