(1-ethyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine; oxalic acid

• ChemBase ID: 23939
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: c12c(cc(cc2)CN)CCCN1CC.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CCN1CCCc2c1ccc(c2)CN
• InChI: InChI=1S/C12H18N2.C2H2O4/c1-2-14-7-3-4-11-8-10(9-13)5-6-12(11)14;3-1(4)2(5)6/h5-6,8H,2-4,7,9,13H2,1H3;(H,3,4)(H,5,6)
• InChIKey: PUXGJXFFKDTVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine; oxalic acid
• IUPAC Traditional name: (1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methanamine; oxalic acid
• Synonyms: (1-ethyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine oxalate; C-(1-Ethyl-1,2,3,4-tetrahydro-quinolin-6-yl)-methylamine oxalate

Database IDs

• MDL Number: MFCD09997553
• PubChem SID: 160987246
• PubChem CID: 46735891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0852686
• LogD (pH = 7.4): -0.14375243
• Log P: 2.0483232
• Molar Refractivity: 61.6192 cm^3
• Polarizability: 23.265388 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: (COOH)2