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CAS 1052532-15-6 SBE 13 hydrochloride molecular structure lightbox
CAS RN: 1052532-15-6

SBE 13 hydrochloride

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  • Product code: starshine_CAS1052532-15-6
  • Purity/Analytical Methods: >99.0%
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1052532-15-6 / N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride

SBE13 hydrochloride | SBE 13 hydrochloride | SBE 13 HCl

Standard CAS: 1052532-15-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1052532-15-6
Multi CAS
Yes
Molecular Formula
C24H28Cl2N2O4
Molecular Weight
479.400000
Exact Mass
478.142613
SMILES
COC1=C(C=C(C=C1)CCNCC2=CC(=C(C=C2)OCC3=CN=C(C=C3)Cl)OC)OC.Cl
InChI
InChI=1S/C24H27ClN2O4.ClH/c1-28-20-7-4-17(12-22(20)29-2)10-11-26-14-18-5-8-21(23(13-18)30-3)31-16-19-6-9-24(25)27-15-19;/h4-9,12-13,15,26H,10-11,14,16H2,1-3H3;1H
InChIKey
QBGSVDJLQQXEGG-UHFFFAOYSA-N
Synonyms
SBE13 hydrochloride SBE 13 hydrochloride SBE 13 HCl SBE13 (Hydrochloride) N-(4-((6-Chloropyridin-3-yl)methoxy)-3-methoxybenzyl)-2-(3,4-dimethoxyphenyl)ethan-1-amine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
128.78
TPSA
61.84

LogP / Solubility

WLOGP
5.09
MLOGP
4.52
XLogP3
5.09
Consensus LogP
4.9
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
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)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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