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CAS 885104-09-6 (3S)-N-(2,4-Dichlorobenzyl)-1-(5-bromopyrimidin-2-yl)pyrrolidinyl-3-amine hydrochloride molecular structure lightbox
CAS RN: 885104-09-6

(3S)-N-(2,4-Dichlorobenzyl)-1-(5-bromopyrimidin-2-yl)pyrrolidinyl-3-amine hydrochloride

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251118 5mg / 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS885104-09-6
  • Purity/Analytical Methods: >99.0%
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885104-09-6 / (3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride

Standard CAS: 885104-09-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
885104-09-6
Multi CAS
Yes
Molecular Formula
C15H16BRCL3N4
Molecular Weight
438.600000
Exact Mass
435.962390
InChI
InChI=1S/C15H15BrCl2N4.ClH/c16-11-7-20-15(21-8-11)22-4-3-13(9-22)19-6-10-1-2-12(17)5-14(10)18;/h1-2,5,7-8,13,19H,3-4,6,9H2;1H/t13-;/m0./s1
InChIKey
IRIBLLOEUZMCQY-ZOWNYOTGSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
100.9
TPSA
41.05

LogP / Solubility

WLOGP
4.34
MLOGP
3.84
XLogP3
4.34
Consensus LogP
4.17
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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