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

• ChemBase ID: 91887
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: N1(C(=O)OC(C)(C)C)C(Cc2c(cccc2)C1)C(=O)O
• Canonical SMILES: O=C(N1Cc2ccccc2CC1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)
• InChIKey: HFPVZPNLMJDJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: BOC-Tic-OH; (RS)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, N-BOC protected

Database IDs

• CAS Number: 151838-62-9
• MDL Number: MFCD02060701
• PubChem SID: 162078585
• PubChem CID: 2735649

CALCULATED PROPERTIES

• Acid pKa: 3.9435692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98088604
• LogD (pH = 7.4): -0.6459216
• Log P: 2.5446157
• Molar Refractivity: 73.4406 cm^3
• Polarizability: 28.609812 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-126°C

Safety Information

• Storage Warning: Irritant