![CAS 100119-17-3 5-Chloro-7-[(dimethylamino)methyl]-8-quinolinol molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/100119-17-3.png)
CAS RN: 100119-17-3
5-Chloro-7-[(dimethylamino)methyl]-8-quinolinol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250106 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: LINC930003
100119-17-3 / 5-chloro-7-[(dimethylamino)methyl]quinolin-8-ol
100119-17-3 | 5-chloro-7-[(dimethylamino)methyl]quinolin-8-ol | 5-chloro-7-dimethylaminomethylquinolin-8-ol
Basic Information
CAS
100119-17-3
Multi CAS
No
Molecular Formula
C12H13ClN2O
Molecular Weight
236.700000
Exact Mass
236.071641
SMILES
CN(C)CC1=CC(=C2C=CC=NC2=C1O)Cl
InChI
InChI=1S/C12H13ClN2O/c1-15(2)7-8-6-10(13)9-4-3-5-14-11(9)12(8)16/h3-6,16H,7H2,1-2H3
InChIKey
XDBJPIMUEMEJLT-UHFFFAOYSA-N
Synonyms
100119-17-3
5-chloro-7-[(dimethylamino)methyl]quinolin-8-ol
5-chloro-7-dimethylaminomethylquinolin-8-ol
5-Chloro-7-((dimethylamino)methyl)quinolin-8-ol
8-Quinolinol, 5-chloro-7-[(dimethylamino)methyl]-
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.81
TPSA
36.36
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
2.3
Consensus LogP
2.43
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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