CAS RN: 2177258-16-9
(2S)-2-(3,4-DIFLUOROPHENYL)PYRROLIDINE HYDROCHLORIDE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS2177258-16-9
- Purity/Analytical Methods: >99.0%
2177258-16-9 / (2S)-2-(3,4-difluorophenyl)pyrrolidine;hydrochloride
Basic Information
CAS
2177258-16-9
Multi CAS
No
Molecular Formula
C10H12ClF2N
Molecular Weight
219.660000
Exact Mass
219.062633
SMILES
C1C[C@H](NC1)C2=CC(=C(C=C2)F)F.Cl
InChI
InChI=1S/C10H11F2N.ClH/c11-8-4-3-7(6-9(8)12)10-2-1-5-13-10;/h3-4,6,10,13H,1-2,5H2;1H/t10-;/m0./s1
InChIKey
PXMDJKBIGCGCEY-PPHPATTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.58
TPSA
12.03
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
2.81
Consensus LogP
2.7
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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