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

• ChemBase ID: 811955
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: c1cc2c(cc1OC)CCN(C2C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)CCN(C2C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-7-10-9-11(21-4)5-6-12(10)13(17)14(18)19/h5-6,9,13H,7-8H2,1-4H3,(H,18,19)
• InChIKey: QHFHNJLLHDVVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• Synonyms: 2-BOC-6-METHOXY-3,4-DIHYDRO-1H-ISOQUINOLINE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 499139-27-4

CALCULATED PROPERTIES

• Acid pKa: 3.6607668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55024105
• LogD (pH = 7.4): -0.93391156
• Log P: 2.3869445
• Molar Refractivity: 79.9038 cm^3
• Polarizability: 31.149984 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%