2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid

• ChemBase ID: 813268
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c1cc2c(c(c1)C(=O)O)CCN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-8-7-11-10(9-16)5-4-6-12(11)13(17)18/h4-6H,7-9H2,1-3H3,(H,17,18)
• InChIKey: VSVCDLLWJXPCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
• Synonyms: 2-(TERT-BUTOXYCARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 872001-50-8

CALCULATED PROPERTIES

• Acid pKa: 3.8568246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8649242
• LogD (pH = 7.4): -0.7231026
• Log P: 2.512259
• Molar Refractivity: 74.8669 cm^3
• Polarizability: 28.580763 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%