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

• ChemBase ID: 264493
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: N1(C(=O)OC(C)(C)C)C(c2c(CC1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)cccc2)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-8-10-6-4-5-7-11(10)12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)
• InChIKey: KMTRFKAFNRHBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 166591-85-1
• MDL Number: MFCD08274995
• PubChem SID: 164320403
• PubChem CID: 15280723

CALCULATED PROPERTIES

• Acid pKa: 3.861493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9017853
• LogD (pH = 7.4): -0.68844366
• Log P: 2.5446157
• Molar Refractivity: 73.4406 cm^3
• Polarizability: 28.608078 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.28

Product Information

• Purity: 95%; 95+%; 97%