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CAS 120570-09-4 (S-(R* S*))-(+)-N-(1-PHENYLETHYL)-1- AZ& molecular structure lightbox
CAS RN: 120570-09-4

(S-(R* S*))-(+)-N-(1-PHENYLETHYL)-1- AZ&

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Batchno.20260119 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS120570-09-4
  • Purity/Analytical Methods: >99.0%
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120570-09-4 / N-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

(-)-N-(1(R)-Phenylethyl)-1-azabicyclo[2.2.2]octan-3(S)-amine dihydrochloride | (-)-N-(1(R)-Phenylethyl)-1-azabicyclo(2.2.2)octan-3(S)-amine dihydrochloride | RefChem:390977

Standard CAS: 120570-09-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120570-09-4
Multi CAS
Yes
Molecular Formula
C15H24Cl2N2
Molecular Weight
303.300000
Exact Mass
302.131654
SMILES
CC(C1=CC=CC=C1)NC2CN3CCC2CC3.Cl.Cl
InChI
InChI=1S/C15H22N2.2ClH/c1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17;;/h2-6,12,14-16H,7-11H2,1H3;2*1H
InChIKey
BABMCKVVGDIUCA-UHFFFAOYSA-N
Synonyms
(-)-N-(1(R)-Phenylethyl)-1-azabicyclo[2.2.2]octan-3(S)-amine dihydrochloride (-)-N-(1(R)-Phenylethyl)-1-azabicyclo(2.2.2)octan-3(S)-amine dihydrochloride RefChem:390977 627-281-8 (S)-N-((R)-1-phenylethyl)quinuclidin-3-amine dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
85.44
TPSA
15.27

LogP / Solubility

WLOGP
3.28
MLOGP
2.89
XLogP3
3.28
Consensus LogP
3.15
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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