CAS RN: 1171898-22-8
2-(3-BROMO-PHENYL)-PYRROLIDINE 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.20260327 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1171898-22-8
- Purity/Analytical Methods: >99.0%
1171898-22-8 / 2-(3-bromophenyl)pyrrolidine;hydrochloride
2-(3-BROMOPHENYL)PYRROLIDINE HYDROCHLORIDE | 2-(3-Bromophenyl)pyrrolidine, HCl | 2-(3-Bromo-phenyl)-pyrrolidine hydrochloride
Basic Information
CAS
1171898-22-8
Multi CAS
Yes
Molecular Formula
C10H13BrClN
Molecular Weight
262.570000
Exact Mass
260.991990
SMILES
C1CC(NC1)C2=CC(=CC=C2)Br.Cl
InChI
InChI=1S/C10H12BrN.ClH/c11-9-4-1-3-8(7-9)10-5-2-6-12-10;/h1,3-4,7,10,12H,2,5-6H2;1H
InChIKey
CVYQYZJNUFUMJY-UHFFFAOYSA-N
Synonyms
2-(3-BROMOPHENYL)PYRROLIDINE HYDROCHLORIDE
2-(3-Bromophenyl)pyrrolidine, HCl
2-(3-Bromo-phenyl)-pyrrolidine hydrochloride
MFCD08456887
2-(3-bromophenyl)pyrrolidine;hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.37
TPSA
12.03
LogP / Solubility
WLOGP
3.3
MLOGP
2.91
XLogP3
3.3
Consensus LogP
3.17
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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