CAS 252870-53-4 Ispronicline (HCID 9824145)

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Basic information

CAS: 252870-53-4
Standard SMILES: CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1
InChIKey: RPCVIAXDAUMJJP-PZBABLGHSA-N
Molecular formula: C14H22N2O
Average molar mass: 234.34 g/mol
Monoisotopic mass: 234.17321332

Overview

Ispronicline is under investigation in clinical trial NCT00109564 (A Safety and Efficacy Study of Ispronicline (TC-1734-112) in Subjects With Age Associated Memory Impairment (AAMI)).

Names & identifiers

Preferred name: Ispronicline
IUPAC: (E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine
English name: ispronicline
Molecular formula: C14H22N2O
Molecular weight: 234.34

Names & synonyms

Ispronicline252870-53-4AZD3480TC-1734AZD-3480Isproniclina3E05NBH9V5TC-01734TC1734(S)-(E)-N-Methyl-5-(3-(5-isopropoxypyridinyl))-4-penten-2-amineDTXSID001027512isproniclinum

Show more names

Ispronicline (TC-1734Ispronicline, 10 mM in DMSOAZD-3480) galactaric acid saltIspronicline(TC-1734, AZD-3480)(2S,4E)-N-methyl-5-(5-isopropoxy-3-pyridyl)-4-penten-2-amine

RefChem:923831DTXCID201511688Ispronicline(TC-1734,AZD-3480)CHEMBL188462(S,E)-5-(5-isopropoxypyridin-3-yl)-N-methylpent-4-en-2-amineRJR 1734Ispronicline (INN/USAN)Ispronicline [USAN:INN]

Database identifiers

CAS: 252870-53-4
PubChem CID: 9824145
DTXSID: DTXSID001027512
ChEMBL: CHEMBL188462
UNII: 3E05NBH9V5
Nikkaji: J3.275.346I、J3.356.514C

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 34.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 228

Physicochemical properties

Boiling point: 0.5 · bp0.5 90-100°
Density: 0.977 · 0.977±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
solubility: 100 mg/mL · DMSO : 100 mg/mL (426.73 mM; Need ultrasonic)
form: Liquid
pka: 10.03 · 10.03±0.10(Predicted)
color: Colorless to light yellow
FDA UNII: 3 E05NBH9V5 · 3E05NBH9V5
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501