2-(pyrrolidine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 48924
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(C(=O)C2NCCC2)Cc2c(CC1)cccc2.Cl
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCCN1.Cl
• InChI: InChI=1S/C14H18N2O.ClH/c17-14(13-6-3-8-15-13)16-9-7-11-4-1-2-5-12(11)10-16;/h1-2,4-5,13,15H,3,6-10H2;1H
• InChIKey: VUVWLUUUVOMBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 2-(pyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline hydrochloride
• Synonyms: 3,4-Dihydro-2(1H)-isoquinolinyl(2-pyrrolidinyl)-methanone hydrochloride

Database IDs

• MDL Number: MFCD13562170
• PubChem SID: 162053687
• PubChem CID: 53445994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8993036
• LogD (pH = 7.4): -1.0502276
• Log P: 1.3076297
• Molar Refractivity: 67.6021 cm^3
• Polarizability: 26.335342 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false