methyl 6-amino-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 55977
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(c2c(cc(cc2)N)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)N
• InChI: InChI=1S/C11H14N2O2/c1-15-11(14)13-6-2-3-8-7-9(12)4-5-10(8)13/h4-5,7H,2-3,6,12H2,1H3
• InChIKey: NRFKTHKRWVPCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: methyl 6-amino-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: Methyl 6-amino-3,4-dihydroquinoline-1(2H)-carboxylate; methyl 6-amino-3,4-dihydro-1(2H)-quinolinecarboxylate

Database IDs

• CAS Number: 893773-96-1
• MDL Number: MFCD08142364
• PubChem SID: 162060740
• PubChem CID: 5312074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3448756
• LogD (pH = 7.4): 1.3497816
• Log P: 1.3498446
• Molar Refractivity: 58.2715 cm^3
• Polarizability: 21.836634 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false