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CAS 1227798-73-3 1-((2S)PYRROLIDIN-2-YL)-4-METHOXYBENZENE HCl molecular structure lightbox
CAS RN: 1227798-73-3

1-((2S)PYRROLIDIN-2-YL)-4-METHOXYBENZENE HCl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250405 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1227798-73-3
  • Purity/Analytical Methods: >99.0%
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1227798-73-3 / (2S)-2-(4-methoxyphenyl)pyrrolidine;hydrochloride

Standard CAS: 1227798-73-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227798-73-3
Multi CAS
No
Molecular Formula
C11H16ClNO
Molecular Weight
213.700000
Exact Mass
213.092042
SMILES
COC1=CC=C(C=C1)[C@@H]2CCCN2.Cl
InChI
InChI=1S/C11H15NO.ClH/c1-13-10-6-4-9(5-7-10)11-3-2-8-12-11;/h4-7,11-12H,2-3,8H2,1H3;1H/t11-;/m0./s1
InChIKey
SEBSLTSQSAXLOG-MERQFXBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.22
TPSA
21.26

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.54
Consensus LogP
2.44
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-2.22

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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