CAS RN: 2061996-91-4
3-((2R)PYRROLIDIN-2-YL)PHENYLAMINE DIHYDROCHLORIDE
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.20250506 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2061996-91-4
- Purity/Analytical Methods: >99.0%
2061996-91-4 / 3-[(2R)-pyrrolidin-2-yl]aniline;hydrochloride
Basic Information
CAS
2061996-91-4
Multi CAS
No
Molecular Formula
C10H15ClN2
Molecular Weight
198.690000
Exact Mass
198.092376
SMILES
C1C[C@@H](NC1)C2=CC(=CC=C2)N.Cl
InChI
InChI=1S/C10H14N2.ClH/c11-9-4-1-3-8(7-9)10-5-2-6-12-10;/h1,3-4,7,10,12H,2,5-6,11H2;1H/t10-;/m1./s1
InChIKey
HFVXLQWMCBMRJE-HNCPQSOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.08
TPSA
38.05
LogP / Solubility
WLOGP
2.12
MLOGP
1.86
XLogP3
2.12
Consensus LogP
2.03
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately 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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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