tert-butyl 6-amino-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 270748
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)OC(C)(C)C)c2c(cc(cc2)N)CCC1
• Canonical SMILES: Nc1ccc2c(c1)CCCN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-4-5-10-9-11(15)6-7-12(10)16/h6-7,9H,4-5,8,15H2,1-3H3
• InChIKey: DWDAWBIUBAENFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-amino-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-amino-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: tert-butyl 6-amino-1,2,3,4-tetrahydroquinoline-1-carboxylate

Database IDs

• CAS Number: 1152923-36-8
• MDL Number: MFCD10566524
• PubChem SID: 164326658
• PubChem CID: 18007624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3981264
• LogD (pH = 7.4): 2.4037323
• Log P: 2.4038043
• Molar Refractivity: 72.0771 cm^3
• Polarizability: 27.353683 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%; 98%