benzyl (3S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 811970
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1cc2c(cc1)C[C@H](N(C2)C(=O)OCc1ccccc1)CN
• Canonical SMILES: NC[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H20N2O2/c19-11-17-10-15-8-4-5-9-16(15)12-20(17)18(21)22-13-14-6-2-1-3-7-14/h1-9,17H,10-13,19H2/t17-/m0/s1
• InChIKey: UCWFSUNQYKZJPE-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: benzyl (3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: (S)-3-AMINOMETHYL-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1211525
• LogD (pH = 7.4): 1.1802409
• Log P: 2.787973
• Molar Refractivity: 86.0377 cm^3
• Polarizability: 33.66664 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%