tert-butyl 7-amino-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 67726
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(CCCc2ccc(cc12)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCc2c1cc(N)cc2)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-4-5-10-6-7-11(15)9-12(10)16/h6-7,9H,4-5,8,15H2,1-3H3
• InChIKey: LXBMKZNMZATOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-amino-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: tert-Butyl 7-amino-3,4-dihydroquinoline-1(2H)-carboxylate; tert-butyl 7-amino-1,2,3,4-tetrahydroquinoline-1-carboxylate

Database IDs

• CAS Number: 351324-70-4
• MDL Number: MFCD10566742
• PubChem SID: 162033461
• PubChem CID: 44558562

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3949664
• LogD (pH = 7.4): 2.4036918
• Log P: 2.4038043
• Molar Refractivity: 72.0771 cm^3
• Polarizability: 27.35482 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.201

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%