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

• ChemBase ID: 48028
• Molecular Formular: C14H22Cl2N2
• Molecular Mass: 289.24388
• Monoisotopic Mass: 288.11600407
• SMILES: N1(Cc2c(CC1)cccc2)C1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)N1CCc2c(C1)cccc2.Cl.Cl
• InChI: InChI=1S/C14H20N2.2ClH/c1-2-4-13-11-16(10-7-12(13)3-1)14-5-8-15-9-6-14;;/h1-4,14-15H,5-11H2;2*1H
• InChIKey: VYFNNHPULPCQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yl)-3,4-dihydro-1H-isoquinoline dihydrochloride
• Synonyms: 2-(4-Piperidinyl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride; 2-Piperidin-4-yl-1,2,3,4-tetrahydroisoquinoline dihydrochloride; 2-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride

Database IDs

• CAS Number: 871113-10-9
• MDL Number: MFCD06796139
• PubChem SID: 162052791
• PubChem CID: 42948935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9384882
• LogD (pH = 7.4): -1.1938434
• Log P: 1.5982893
• Molar Refractivity: 68.0667 cm^3
• Polarizability: 26.621523 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 326 - 328°C
• Hydrophobicity(logP): 1.563

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H22Cl2N2

DETAILS

Sigma Aldrich - CBR00684

Other Notes
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Legal Information
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