[3-(2,4-dichlorophenoxy)propyl](methyl)(prop-2-yn-1-yl)amine hydrochloride

• ChemBase ID: 155278
• Molecular Formular: C13H16Cl3NO
• Molecular Mass: 308.63124
• Monoisotopic Mass: 307.02974718
• SMILES: CN(CCCOc1ccc(cc1Cl)Cl)CC#C.Cl
• Canonical SMILES: C#CCN(CCCOc1ccc(cc1Cl)Cl)C.Cl
• InChI: InChI=1S/C13H15Cl2NO.ClH/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15;/h1,5-6,10H,4,7-9H2,2H3;1H
• InChIKey: BBAZDLONIUABKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,4-dichlorophenoxy)propyl](methyl)(prop-2-yn-1-yl)amine hydrochloride
• IUPAC Traditional name: clorgyline hydrochloride
• Synonyms: clorgyline hydrochloride; Clorgyline; N-Methyl-N-propargyl-3-(2,4-dichlorophenoxy)propylamine hydrochloride

Database IDs

• CAS Number: 17780-75-5
• EC Number: 241-760-5
• MDL Number: MFCD00052012
• PubChem SID: 24278179; 162249416
• PubChem CID: 28767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53051835
• LogD (pH = 7.4): 2.294483
• Log P: 3.330351
• Molar Refractivity: 72.5955 cm^3
• Polarizability: 28.080582 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UI0675000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H332
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Others
• Gene Information: human ... MAOA(4128)rat ... Maoa(29253), Maob(25750)

Product Information

• Salt Data: hydrochloride
• Empirical Formula (Hill Notation): C13H15Cl2NO · HCl

DETAILS

Sigma Aldrich - M3778

Biochem/physiol Actions
MAO-A inhibitor.