CAS RN: 1683617-62-0
Apcin-A
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250618 | 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1683617-62-0
- Purity/Analytical Methods: >99.0%
1683617-62-0 / 3-aminopropyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate
Basic Information
CAS
1683617-62-0
Multi CAS
No
Molecular Formula
C10H14Cl3N5O2
Molecular Weight
342.600000
Exact Mass
341.021308
SMILES
C1=CN=C(N=C1)NC(C(Cl)(Cl)Cl)NC(=O)OCCCN
InChI
InChI=1S/C10H14Cl3N5O2/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)
InChIKey
JQTSJVDIFMKETH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
77.89
TPSA
102.16
LogP / Solubility
WLOGP
1.66
MLOGP
1.48
XLogP3
2.2
Consensus LogP
1.78
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly 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)
-3.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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