2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

• ChemBase ID: 812457
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c1cc2c(cc1C(=O)O)CCN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-7-6-10-8-11(13(17)18)4-5-12(10)9-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
• InChIKey: UHOIFEOHBGCPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
• Synonyms: 3,4-DIHYDRO-1H-ISOQUINOLINE-2,6-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER

Database IDs

• CAS Number: 170097-67-3

CALCULATED PROPERTIES

• Acid pKa: 4.034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0353919
• LogD (pH = 7.4): -0.62698543
• Log P: 2.512259
• Molar Refractivity: 74.8669 cm^3
• Polarizability: 28.580523 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%