8-methoxy-1,2,3,4-tetrahydroquinoline; oxalic acid

• ChemBase ID: 19031
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: c12NCCCc2cccc1OC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cccc2c1NCCC2
• InChI: InChI=1S/C10H13NO.C2H2O4/c1-12-9-6-2-4-8-5-3-7-11-10(8)9;3-1(4)2(5)6/h2,4,6,11H,3,5,7H2,1H3;(H,3,4)(H,5,6)
• InChIKey: MMOXSWAXNJXIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-1,2,3,4-tetrahydroquinoline; oxalic acid
• IUPAC Traditional name: 8-methoxy-1,2,3,4-tetrahydroquinoline; oxalic acid
• Synonyms: 8-Methoxy-1,2,3,4-tetrahydro-quinoline oxalate

Database IDs

• MDL Number: MFCD08459627
• PubChem SID: 160982338
• PubChem CID: 45075203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5527698
• LogD (pH = 7.4): 1.7692112
• Log P: 1.7728099
• Molar Refractivity: 50.6256 cm^3
• Polarizability: 18.706072 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false