![CAS 97404-14-3 1-[(3-aminopropyl)amino]anthraquinone, monohydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/97404-14-3.gif)
CAS RN: 97404-14-3
1-[(3-aminopropyl)amino]anthraquinone, monohydrochloride
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.20260317 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS97404-14-3
- Purity/Analytical Methods: >99.0%
97404-14-3 / 1-(3-aminopropylamino)anthracene-9,10-dione;hydrochloride
Basic Information
CAS
97404-14-3
Multi CAS
No
Molecular Formula
C17H17CLN2O2
Molecular Weight
316.800000
Exact Mass
316.097856
InChI
InChI=1S/C17H16N2O2.ClH/c18-9-4-10-19-14-8-3-7-13-15(14)17(21)12-6-2-1-5-11(12)16(13)20;/h1-3,5-8,19H,4,9-10,18H2;1H
InChIKey
MXSLXRJZWUIWCV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
89.16
TPSA
72.19
LogP / Solubility
WLOGP
2.64
MLOGP
2.34
XLogP3
2.64
Consensus LogP
2.54
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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