CAS RN: 2227612-23-7
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.20260625 | 100mg / 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2227612-23-7
- Purity/Analytical Methods: >99.0%
2227612-23-7 / 2-pyrimidin-2-ylpropan-2-amine;hydrochloride
Basic Information
CAS
2227612-23-7
Multi CAS
No
Molecular Formula
C7H12ClN3
Molecular Weight
173.640000
Exact Mass
173.071975
SMILES
CC(C)(C1=NC=CC=N1)N.Cl
InChI
InChI=1S/C7H11N3.ClH/c1-7(2,8)6-9-4-3-5-10-6;/h3-5H,8H2,1-2H3;1H
InChIKey
VDLLBFHFNKFULR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.49
TPSA
51.8
LogP / Solubility
WLOGP
1.09
MLOGP
0.96
XLogP3
1.09
Consensus LogP
1.05
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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