CAS RN: 1263278-77-8
Trazodone Related CoMpound C
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.20251007 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1263278-77-8
- Purity/Analytical Methods: >99.0%
1263278-77-8 / 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
Basic Information
CAS
1263278-77-8
Multi CAS
No
Molecular Formula
C19H23Cl2N5O
Molecular Weight
408.300000
Exact Mass
407.127966
SMILES
C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC=C(C=C4)Cl.Cl
InChI
InChI=1S/C19H22ClN5O.ClH/c20-16-5-7-17(8-6-16)23-14-12-22(13-15-23)9-3-11-25-19(26)24-10-2-1-4-18(24)21-25;/h1-2,4-8,10H,3,9,11-15H2;1H
InChIKey
YJPDFSADWATFEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.37
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
111.42
TPSA
45.78
LogP / Solubility
WLOGP
2.78
MLOGP
2.47
XLogP3
2.78
Consensus LogP
2.68
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
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
Yes
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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![CAS 1263279-55-5 “5′-broMo-1′,2′-dihydrospiro[cyclopropane-1,3′-pyrrolo[2,3-b]pyridine]-2′-one” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1263279-55-5.gif)
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