2-tert-butyl 4-methyl 1,2-dihydroisoquinoline-2,4-dicarboxylate

• ChemBase ID: 64918
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: c1ccc2c(c1)C(=CN(C2)C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=CN(Cc2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H19NO4/c1-16(2,3)21-15(19)17-9-11-7-5-6-8-12(11)13(10-17)14(18)20-4/h5-8,10H,9H2,1-4H3
• InChIKey: CXANTJFZKVKKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl 4-methyl 1,2-dihydroisoquinoline-2,4-dicarboxylate
• IUPAC Traditional name: 2-tert-butyl 4-methyl 1H-isoquinoline-2,4-dicarboxylate
• Synonyms: 1H-Isoquinoline-2,4-dicarboxylic acid 2-tert-butyl ester 4-methyl ester; 2-tert-Butyl 4-methyl isoquinoline-2,4(1H)-dicarboxylate

Database IDs

• CAS Number: 1187830-86-9
• MDL Number: MFCD11973827
• PubChem SID: 162030657
• PubChem CID: 56777011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.81967
• LogD (pH = 7.4): 2.81967
• Log P: 2.81967
• Molar Refractivity: 78.4721 cm^3
• Polarizability: 30.51024 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%