CAS RN: 1417794-07-0
5-Chloro-2-(pyrrolidin-3-ylMethylsulfanyl)-pyriMidine 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.20250130 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417794-07-0
- Purity/Analytical Methods: >99.0%
1417794-07-0 / 5-chloro-2-(pyrrolidin-3-ylmethylsulfanyl)pyrimidine;hydrochloride
Basic Information
CAS
1417794-07-0
Multi CAS
No
Molecular Formula
C9H13Cl2N3S
Molecular Weight
266.190000
Exact Mass
265.020724
SMILES
C1CNCC1CSC2=NC=C(C=N2)Cl.Cl
InChI
InChI=1S/C9H12ClN3S.ClH/c10-8-4-12-9(13-5-8)14-6-7-1-2-11-3-7;/h4-5,7,11H,1-3,6H2;1H
InChIKey
VPFCMFSYWWKTFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.99
TPSA
37.81
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.25
Consensus LogP
2.16
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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