[email protected]
CAS 106551-77-3 7-Methyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid molecular structure lightbox
CAS RN: 106551-77-3

7-Methyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260218 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS106551-77-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

106551-77-3 / 7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid

7-methyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid | 7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid | MFCD09439063

Standard CAS: 106551-77-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106551-77-3
Multi CAS
Yes
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
SMILES
CC1CC2=C(C=C(C(=O)N2)C(=O)O)C(=O)C1
InChI
InChI=1S/C11H11NO4/c1-5-2-8-6(9(13)3-5)4-7(11(15)16)10(14)12-8/h4-5H,2-3H2,1H3,(H,12,14)(H,15,16)
InChIKey
OGSQTEBIITVABD-UHFFFAOYSA-N
Synonyms
7-methyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid 7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid MFCD09439063 3-Quinolinecarboxylic acid, 1,2,5,6,7,8-hexahydro-7-methyl-2,5-dioxo- CHEMBL79458

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.84
TPSA
87.23

LogP / Solubility

WLOGP
0.84
MLOGP
0.74
XLogP3
0.8
Consensus LogP
0.79
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us