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

• ChemBase ID: 811954
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: c1cc2c(cc1O)CCN(C2C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1N(CCc2c1ccc(c2)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO5/c1-15(2,3)21-14(20)16-7-6-9-8-10(17)4-5-11(9)12(16)13(18)19/h4-5,8,12,17H,6-7H2,1-3H3,(H,18,19)
• InChIKey: KCDBTPOYUDNXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 362492-00-0

CALCULATED PROPERTIES

• Acid pKa: 3.6035578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3490728
• LogD (pH = 7.4): -1.10491
• Log P: 2.2410505
• Molar Refractivity: 75.4215 cm^3
• Polarizability: 29.251242 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%