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

• ChemBase ID: 253369
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: C(=O)(C1NCc2c(C1)cccc2)N1CCCC1
• Canonical SMILES: O=C(C1NCc2c(C1)cccc2)N1CCCC1
• InChI: InChI=1S/C14H18N2O/c17-14(16-7-3-4-8-16)13-9-11-5-1-2-6-12(11)10-15-13/h1-2,5-6,13,15H,3-4,7-10H2
• InChIKey: QCVANXRMOVLNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 3-(pyrrolidin-1-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 135709-66-9
• MDL Number: MFCD09040475
• PubChem SID: 164309279
• PubChem CID: 15697324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0370295
• LogD (pH = 7.4): 0.68794173
• Log P: 1.3076297
• Molar Refractivity: 67.6021 cm^3
• Polarizability: 26.335333 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.262

Product Information

• Purity: 95%