5,6,7,8-tetrahydro-1,6-naphthyridine; oxalic acid

• ChemBase ID: 258840
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: C(=O)(C(=O)O)O.c12c(CNCC2)cccn1
• Canonical SMILES: C1NCc2c(C1)nccc2.OC(=O)C(=O)O
• InChI: InChI=1S/C8H10N2.C2H2O4/c1-2-7-6-9-5-3-8(7)10-4-1;3-1(4)2(5)6/h1-2,4,9H,3,5-6H2;(H,3,4)(H,5,6)
• InChIKey: VRVGEVXETNFYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydro-1,6-naphthyridine; oxalic acid
• IUPAC Traditional name: 5,6,7,8-tetrahydro-1,6-naphthyridine; oxalic acid
• Synonyms: 5,6,7,8-tetrahydro-1,6-naphthyridine; oxalic acid

Database IDs

• MDL Number: MFCD12912747
• PubChem SID: 164314750
• PubChem CID: 45791396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.60441
• LogD (pH = 7.4): -1.0604682
• Log P: 0.38363415
• Molar Refractivity: 39.8809 cm^3
• Polarizability: 15.677948 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.098

Product Information

• Purity: 85%