CAS RN: 1197233-95-6
2-(2,4-DICHLORO-PHENYL)-PYRROLIDINE, HYDROCHLORIDE
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- Product code: starshine_CAS1197233-95-6
- Purity/Analytical Methods: >99.0%
1197233-95-6 / 2-(2,4-dichlorophenyl)pyrrolidine;hydrochloride
2-(2,4-DICHLOROPHENYL)PYRROLIDINE HYDROCHLORIDE | 2-(2,4-Dichlorophenyl)pyrrolidinehydrochloride | 2-(2,4-dichlorophenyl)pyrrolidine;hydrochloride
Basic Information
CAS
1197233-95-6
Multi CAS
No
Molecular Formula
C10H12Cl3N
Molecular Weight
252.600000
Exact Mass
251.003532
SMILES
C1CC(NC1)C2=C(C=C(C=C2)Cl)Cl.Cl
InChI
InChI=1S/C10H11Cl2N.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
SPCKLBJTTIPULD-UHFFFAOYSA-N
Synonyms
2-(2,4-DICHLOROPHENYL)PYRROLIDINE HYDROCHLORIDE
2-(2,4-Dichlorophenyl)pyrrolidinehydrochloride
2-(2,4-dichlorophenyl)pyrrolidine;hydrochloride
MFCD08456912
2-(2,4-DICHLORO-PHENYL)-PYRROLIDINE HYDROCHLORIDE
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
63.69
TPSA
12.03
LogP / Solubility
WLOGP
3.84
MLOGP
3.39
XLogP3
3.84
Consensus LogP
3.69
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53
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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