(9H-fluoren-9-yl)methyl (3S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate hydrochloride

• ChemBase ID: 811971
• Molecular Formular: C25H25ClN2O2
• Molecular Mass: 420.9312
• Monoisotopic Mass: 420.16045573
• SMILES: Cl.c1cc2c(cc1)C[C@H](N(C2)C(=O)OCC1c2ccccc2c2c1cccc2)CN
• Canonical SMILES: NC[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2c2c1cccc2.Cl
• InChI: InChI=1S/C25H24N2O2.ClH/c26-14-19-13-17-7-1-2-8-18(17)15-27(19)25(28)29-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24;/h1-12,19,24H,13-16,26H2;1H/t19-;/m0./s1
• InChIKey: VGEYJJHSMJNNCC-FYZYNONXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9H-fluoren-9-yl)methyl (3S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate hydrochloride
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl (3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate hydrochloride
• Synonyms: (S)-3-AMINOMETHYL-2-FMOC-1,2,3,4-TETRAHYDRO-ISOQUINOLINE HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 17.40456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.340265
• LogD (pH = 7.4): 2.6416583
• Log P: 4.2493906
• Molar Refractivity: 114.4375 cm^3
• Polarizability: 45.78725 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%