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

• ChemBase ID: 811956
• Molecular Formular: C15H18ClNO4
• Molecular Mass: 311.76072
• Monoisotopic Mass: 311.09243574
• SMILES: c1cc2c(cc1Cl)CCN(C2C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1N(CCc2c1ccc(c2)Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H18ClNO4/c1-15(2,3)21-14(20)17-7-6-9-8-10(16)4-5-11(9)12(17)13(18)19/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)
• InChIKey: KPXNQGBQXZXALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 871730-33-5

CALCULATED PROPERTIES

• Acid pKa: 3.6707308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3215802
• LogD (pH = 7.4): -0.16836873
• Log P: 3.1486604
• Molar Refractivity: 78.2454 cm^3
• Polarizability: 30.524193 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%