2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid

• ChemBase ID: 294096
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: O=C(c1cc2c(cc1)CCN(C(=O)OC(C)(C)C)C2)O
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-7-6-10-4-5-11(13(17)18)8-12(10)9-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
• InChIKey: FOOWPXAXLKCQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
• Synonyms: 2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid

Database IDs

• CAS Number: 149353-95-7
• MDL Number: MFCD03094736
• PubChem SID: 180679627
• PubChem CID: 18988374

CALCULATED PROPERTIES

• Acid pKa: 4.0228133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0246674
• LogD (pH = 7.4): -0.63357973
• Log P: 2.512259
• Molar Refractivity: 74.8669 cm^3
• Polarizability: 28.58054 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%