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CAS 1264035-29-1 (S)-N-(4-CHLOROBENZYL)PYRROLIDIN-3-AMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1264035-29-1

(S)-N-(4-CHLOROBENZYL)PYRROLIDIN-3-AMINE HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250309 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1264035-29-1
  • Purity/Analytical Methods: >99.0%
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1264035-29-1 / (3S)-N-[(4-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride

Standard CAS: 1264035-29-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1264035-29-1
Multi CAS
No
Molecular Formula
C11H16Cl2N2
Molecular Weight
247.160000
Exact Mass
246.069054
SMILES
C1CNC[C@H]1NCC2=CC=C(C=C2)Cl.Cl
InChI
InChI=1S/C11H15ClN2.ClH/c12-10-3-1-9(2-4-10)7-14-11-5-6-13-8-11;/h1-4,11,13-14H,5-8H2;1H/t11-;/m0./s1
InChIKey
IAOAUMXCOYECPB-MERQFXBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.81
TPSA
24.06

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
2.21
Consensus LogP
2.12
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.66

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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