tert-butyl 3-methyl-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

• ChemBase ID: 285101
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)OC(C)(C)C)c2c(NC(C1)C)cccc2
• Canonical SMILES: CC1Nc2ccccc2N(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-10-9-16(13(17)18-14(2,3)4)12-8-6-5-7-11(12)15-10/h5-8,10,15H,9H2,1-4H3
• InChIKey: AIXCZIKNYFXGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-methyl-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-methyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
• Synonyms: tert-butyl 3-methyl-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

Database IDs

• MDL Number: MFCD21602492
• PubChem SID: 180670632
• PubChem CID: 73994659

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.4660614
• Log P: 2.4661012
• Molar Refractivity: 72.1097 cm^3
• Polarizability: 27.356888 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.53749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.462935

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.857

Product Information

• Purity: 95%