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

• ChemBase ID: 285133
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(c(nc2c(c1)CCCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2CCCCc2nc1N
• InChI: InChI=1S/C11H14N2O2/c1-15-11(14)8-6-7-4-2-3-5-9(7)13-10(8)12/h6H,2-5H2,1H3,(H2,12,13)
• InChIKey: QHIJTJILLDJFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602497
• PubChem SID: 180670664
• PubChem CID: 45089747

CALCULATED PROPERTIES

• Acid pKa: 19.753355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8339721
• LogD (pH = 7.4): 2.4804811
• Log P: 2.5007522
• Molar Refractivity: 57.9987 cm^3
• Polarizability: 21.489693 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.813

Product Information

• Purity: 95%