methyl 1,2,3,4-tetrahydroquinoline-5-carboxylate

• ChemBase ID: 253709
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1(c2c(NCCC2)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1CCCN2
• InChI: InChI=1S/C11H13NO2/c1-14-11(13)9-4-2-6-10-8(9)5-3-7-12-10/h2,4,6,12H,3,5,7H2,1H3
• InChIKey: IAFNLUJAFAXVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroquinoline-5-carboxylate
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroquinoline-5-carboxylate
• Synonyms: methyl 1,2,3,4-tetrahydroquinoline-5-carboxylate

Database IDs

• CAS Number: 939758-71-1
• MDL Number: MFCD08544263
• PubChem SID: 164309619
• PubChem CID: 16244383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9174839
• LogD (pH = 7.4): 1.9337467
• Log P: 1.933958
• Molar Refractivity: 56.1877 cm^3
• Polarizability: 20.606174 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.705

Product Information

• Purity: 95%