3-{[phenyl(pyridin-4-yl)methyl]amino}propan-1-ol; oxalic acid

• ChemBase ID: 13500
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: c1(C(c2ccncc2)NCCCO)ccccc1.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.OCCCNC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C15H18N2O.C2H2O4/c18-12-4-9-17-15(13-5-2-1-3-6-13)14-7-10-16-11-8-14;3-1(4)2(5)6/h1-3,5-8,10-11,15,17-18H,4,9,12H2;(H,3,4)(H,5,6)
• InChIKey: IACWKALVFBCWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[phenyl(pyridin-4-yl)methyl]amino}propan-1-ol; oxalic acid
• IUPAC Traditional name: 3-{[phenyl(pyridin-4-yl)methyl]amino}propan-1-ol; oxalic acid
• Synonyms: 3-[(Phenyl-pyridin-4-yl-methyl)-amino]-propan-1-ol oxalate

Database IDs

• MDL Number: MFCD06801209
• PubChem SID: 160976807
• PubChem CID: 45074848

CALCULATED PROPERTIES

• Acid pKa: 15.933794
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3664986
• LogD (pH = 7.4): 0.293426
• Log P: 1.4680201
• Molar Refractivity: 72.5896 cm^3
• Polarizability: 28.550982 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false