2-(pyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride

• ChemBase ID: 48057
• Molecular Formular: C13H20Cl2N2
• Molecular Mass: 275.2173
• Monoisotopic Mass: 274.10035401
• SMILES: N1(Cc2c(CC1)cccc2)C1CCNC1.Cl.Cl
• Canonical SMILES: C1NCC(C1)N1CCc2c(C1)cccc2.Cl.Cl
• InChI: InChI=1S/C13H18N2.2ClH/c1-2-4-12-10-15(8-6-11(12)3-1)13-5-7-14-9-13;;/h1-4,13-14H,5-10H2;2*1H
• InChIKey: GYKMHUVZFFXNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline dihydrochloride
• Synonyms: 2-(3-Pyrrolidinyl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride

Database IDs

• MDL Number: MFCD13561602
• PubChem SID: 162052820
• PubChem CID: 56831620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5162623
• LogD (pH = 7.4): -1.4944087
• Log P: 1.5383295
• Molar Refractivity: 63.2013 cm^3
• Polarizability: 24.774742 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false