CAS RN: 1683535-53-6
3-Aminopropyl (2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl)carbamate hydrochloride
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250716 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1683535-53-6
- Purity/Analytical Methods: >99.0%
1683535-53-6 / 3-aminopropyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate;hydrochloride
Basic Information
CAS
1683535-53-6
Multi CAS
No
Molecular Formula
C10H15Cl4N5O2
Molecular Weight
379.100000
Exact Mass
378.995035
SMILES
C1=CN=C(N=C1)NC(C(Cl)(Cl)Cl)NC(=O)OCCCN.Cl
InChI
InChI=1S/C10H14Cl3N5O2.ClH/c11-10(12,13)7(17-8-15-4-2-5-16-8)18-9(19)20-6-1-3-14;/h2,4-5,7H,1,3,6,14H2,(H,18,19)(H,15,16,17);1H
InChIKey
NEYHFUCNZUYAJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
85.14
TPSA
102.16
LogP / Solubility
WLOGP
2.08
MLOGP
1.85
XLogP3
2.08
Consensus LogP
2
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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