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

• ChemBase ID: 243926
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1(c2c(NCC1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C1CCNc2c1cccc2
• InChI: InChI=1S/C11H13NO2/c1-14-11(13)9-6-7-12-10-5-3-2-4-8(9)10/h2-5,9,12H,6-7H2,1H3
• InChIKey: LHPKFPPTKHGWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroquinoline-4-carboxylate
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroquinoline-4-carboxylate
• Synonyms: methyl 1,2,3,4-tetrahydroquinoline-4-carboxylate

Database IDs

• CAS Number: 68066-85-3
• MDL Number: MFCD11973679
• PubChem SID: 164299836
• PubChem CID: 10631570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.280094
• LogD (pH = 7.4): 1.2988749
• Log P: 1.2991197
• Molar Refractivity: 55.1714 cm^3
• Polarizability: 20.708138 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.264

Product Information

• Purity: 95%; 95+%