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

• ChemBase ID: 285301
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(C(=O)OC(C)(C)C)c2c(NC(C1)(C)C)cccc2
• Canonical SMILES: O=C(N1CC(C)(C)Nc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-14(2,3)19-13(18)17-10-15(4,5)16-11-8-6-7-9-12(11)17/h6-9,16H,10H2,1-5H3
• InChIKey: DMUCCFLWWHRQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,3-dimethyl-2,4-dihydroquinoxaline-1-carboxylate
• Synonyms: tert-butyl 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

Database IDs

• MDL Number: MFCD21602505
• PubChem SID: 180670832
• PubChem CID: 72119434

CALCULATED PROPERTIES

• Acid pKa: 17.74845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7440987
• LogD (pH = 7.4): 2.7466455
• Log P: 2.7466779
• Molar Refractivity: 76.7479 cm^3
• Polarizability: 29.197592 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.377

Product Information

• Purity: 95%