ethyl 2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylate

• ChemBase ID: 279515
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(c(nc2c(c1)CCCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2CCCCc2nc1N
• InChI: InChI=1S/C12H16N2O2/c1-2-16-12(15)9-7-8-5-3-4-6-10(8)14-11(9)13/h7H,2-6H2,1H3,(H2,13,14)
• InChIKey: UDTDKVLABQUQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylate
• Synonyms: ethyl 2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD01560768
• PubChem SID: 164335425
• PubChem CID: 3808295

CALCULATED PROPERTIES

• Acid pKa: 19.748426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1917357
• LogD (pH = 7.4): 2.837347
• Log P: 2.8575602
• Molar Refractivity: 62.7473 cm^3
• Polarizability: 23.32565 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 3.342

Product Information

• Purity: 95%