Dichloroisoproterenol

HCID 5806

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Basic information

CAS: 59-61-0
Standard SMILES: CC(C)NCC(O)c1ccc(Cl)c(Cl)c1
InChIKey: VKMGSWIFEHZQRS-UHFFFAOYSA-N
Molecular formula: C11H15Cl2NO
Average molar mass: 248.15 g/mol
Monoisotopic mass: 247.05306946

Overview

Dichloroisoproterenol has been used in trials studying the treatment and basic science of Insulin Resistance and Polycystic Ovary Syndrome.

Names & identifiers

Preferred name: Dichloroisoproterenol
IUPAC: 1-(3,4-dichlorophenyl)-2-(propan-2-ylamino)ethanol
English name: Dichloroisoproterenol
Molecular formula: C11H15Cl2NO
Molecular weight: 248.15

Names & synonyms

Dichloroisoproterenol59-61-0U7NOE2K4M2DTXSID20874225L-205221-(3,4-dichlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol1-(3,4-dichlorophenyl)-2-((propan-2-yl)amino)ethan-1-olRefChem:586780DTXCID601012357BENZENEMETHANOL, 3,4-DICHLORO-ALPHA-(((1-METHYLETHYL)AMINO)METHYL)-1-(3,4-Dichlorophenyl)-2-isopropylaminoethanol1-(3,4-dichlorophenyl)-2-(propan-2-ylamino)ethanol

Show more names

Aids059770Aids-0597703,4-Dichloro-α-(isopropylaminomethyl)benzyl alcohol3,4-Dichloro-α-[(isopropylamino)methyl]benzyl alcohol3,4-Dichloro-α-[[(1-methylethyl)amino]methyl]benzenemethanolBenzenemethanol, 3,4-dichloro-α-[[(1-methylethyl)amino]methyl]-

CHEMBL30816DichlorisoproterenolDichloroisoprenalineDCIDichlorisoprenaline3,4-Dichlor-isoproterenol [German]Dichlorisoprenaline [German]3,4-Dichlor-isoproterenol

Database identifiers

CAS: 59-61-0
PubChem CID: 5806
DTXSID: DTXSID20874225
ChEMBL: CHEMBL30816
UNII: U7NOE2K4M2
Nikkaji: J4.793G

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 32.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 189

Experimental & physicochemical properties

LogP3.32

Physicochemical properties

Boiling point: 122.4 °C · 122.4°C (rough estimate)
Density: 1.2061 · 1.2061 (rough estimate)
refractive index: 1.549 · 1.5490 (estimate)
pka: 13.32 · 13.32±0.20(Predicted)
form: solid
InChI: 1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3
InChIKey: VKMGSWIFEHZQRS-UHFFFAOYSA-N
SMILES: ClC1=CC(C(CNC(C)C)O)=CC=C1Cl
FDA UNII: 7 NOE2K4M2 · U7NOE2K4M2
UNSPSC Code: 12352101 · 12352101
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2