CAS RN: 1263278-80-3
3-Dechloro-3-broMo Trazodone Hydrochloride
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.20260610 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1263278-80-3
- Purity/Analytical Methods: >99.0%
1263278-80-3 / 2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
Basic Information
CAS
1263278-80-3
Multi CAS
No
Molecular Formula
C19H23BrClN5O
Molecular Weight
452.800000
Exact Mass
451.077450
SMILES
C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Br.Cl
InChI
InChI=1S/C19H22BrN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H
InChIKey
XGKUASHFDRCBOF-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
114.11
TPSA
45.78
LogP / Solubility
WLOGP
2.89
MLOGP
2.58
XLogP3
2.89
Consensus LogP
2.79
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
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)
-3.43
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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, 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)
![CAS 1263279-79-3 6-Methoxy-pyrazolo[1,5-b]pyridazine-3-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1263279-79-3.gif)
![CAS 1263280-02-9 ethyl 4-fluorobenzo[b]thiophene-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1263280-02-9.gif)
