methyl(3-{tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl}propyl)amine hydrochloride

• ChemBase ID: 131974
• Molecular Formular: C19H22ClN
• Molecular Mass: 299.83768
• Monoisotopic Mass: 299.14407739
• SMILES: CNCCCC1c2ccccc2C=Cc2c1cccc2.Cl
• Canonical SMILES: CNCCCC1c2ccccc2C=Cc2c1cccc2.Cl
• InChI: InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;1H
• InChIKey: OGQDIIKRQRZXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(3-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl}propyl)amine hydrochloride
• IUPAC Traditional name: protriptyline hydrochloride
• Synonyms: Protriptyline hydrochloride; 普罗替林 盐酸盐

Database IDs

• CAS Number: 1225-55-4
• EC Number: 214-956-3
• MDL Number: MFCD00072057
• PubChem SID: 24277801; 162226251
• PubChem CID: 6603149

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2615963
• LogD (pH = 7.4): 1.6077064
• Log P: 4.4968114
• Molar Refractivity: 87.3034 cm^3
• Polarizability: 33.573215 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL
• Apperance: white to off-white powder

Safety Information

• RTECS: HP1400000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥99% (TLC)

DETAILS

Sigma Aldrich - P8813

Biochem/physiol Actions
Norepinephrine uptake blocker.
Caution
Shelf-life of the powder is at least three years at room temperature.