2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine; but-2-enedioic acid

• ChemBase ID: 155241
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: CN1Cc2c(cccc2N)C(C1)c1ccccc1.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: CN1CC(c2ccccc2)c2c(C1)c(N)ccc2.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C16H18N2.C4H4O4/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18;5-3(6)1-2-4(7)8/h2-9,14H,10-11,17H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: GEOCVSMCLVIOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine; but-2-enedioic acid
• IUPAC Traditional name: butenedioic acid; nomifensine
• Synonyms: 1,2,3,4-Tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine maleate salt; Nomifensine maleate salt

Database IDs

• CAS Number: 32795-47-4
• EC Number: 251-223-7
• MDL Number: MFCD00069320
• PubChem SID: 162249379; 24277920
• PubChem CID: 6510971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.51397175
• LogD (pH = 7.4): 1.1298963
• Log P: 2.624382
• Molar Refractivity: 77.1773 cm^3
• Polarizability: 29.208132 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NX4912800
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Gene Information: human ... DBH(1621)

Product Information

• Empirical Formula (Hill Notation): C16H18N2 · C4H4O4

DETAILS

Sigma Aldrich - N1530

Biochem/physiol Actions
Selective dopamine uptake inhibitor interacting with the dopamine transporter at a site different from that of cocaine; antidepressant.