CAS RN: 1189996-39-1
2-(2,4-DIFLUORO-PHENYL)-PYRROLIDINE HYDROCHLORIDE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1189996-39-1
- Purity/Analytical Methods: >99.0%
1189996-39-1 / 2-(2,4-difluorophenyl)pyrrolidine;hydrochloride
2-(2,4-Difluorophenyl)pyrrolidine hydrochloride | 2-(2,4-Difluoro-phenyl)-pyrrolidine hydrochloride | MFCD08456908
Basic Information
CAS
1189996-39-1
Multi CAS
No
Molecular Formula
C10H12ClF2N
Molecular Weight
219.660000
Exact Mass
219.062633
SMILES
C1CC(NC1)C2=C(C=C(C=C2)F)F.Cl
InChI
InChI=1S/C10H11F2N.ClH/c11-7-3-4-8(9(12)6-7)10-2-1-5-13-10;/h3-4,6,10,13H,1-2,5H2;1H
InChIKey
NHKRUVNPOLCZCF-UHFFFAOYSA-N
Synonyms
2-(2,4-Difluorophenyl)pyrrolidine hydrochloride
2-(2,4-Difluoro-phenyl)-pyrrolidine hydrochloride
MFCD08456908
2-(2,4-difluorophenyl)pyrrolidine;hydrochloride
2-(2,4-Difluorophenyl)pyrrolidine HCl
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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