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

• ChemBase ID: 91954
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: N1C(CCc2c1cccc2)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1CCc2c(N1)cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10;/h2-5,10,12H,6-7H2,1H3;1H
• InChIKey: GZCFAFBVBOGXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate hydrochloride
• Synonyms: 2-(Methoxycarbonyl)-1,2,3,4-tetrahydroquinoline hydrochloride; Methyl 1,2,3,4-tetrahydroquinolin-2-carboxylate hydrochloride 95%+; methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate hydrochloride

Database IDs

• CAS Number: 78348-26-2
• MDL Number: MFCD02180877
• PubChem SID: 162078652
• PubChem CID: 2747398

CALCULATED PROPERTIES

• Acid pKa: 14.638189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7662879
• LogD (pH = 7.4): 1.7663144
• Log P: 1.7663147
• Molar Refractivity: 54.7614 cm^3
• Polarizability: 20.70936 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-179°C

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon

Product Information

• Purity: 97%
• Salt Data: HCl