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

• ChemBase ID: 121476
• Molecular Formular: C12H18N2O5
• Molecular Mass: 270.28172
• Monoisotopic Mass: 270.12157169
• SMILES: C(=O)(C(=O)O)O.c1(C(NCCCO)C)cnccc1
• Canonical SMILES: OC(=O)C(=O)O.OCCCNC(c1cccnc1)C
• InChI: InChI=1S/C10H16N2O.C2H2O4/c1-9(12-6-3-7-13)10-4-2-5-11-8-10;3-1(4)2(5)6/h2,4-5,8-9,12-13H,3,6-7H2,1H3;(H,3,4)(H,5,6)
• InChIKey: XKMMXSZPRVRRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215829
• PubChem CID: 51051844

CALCULATED PROPERTIES

• Acid pKa: 15.933809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9763713
• LogD (pH = 7.4): -1.5683725
• Log P: 0.10035497
• Molar Refractivity: 52.7256 cm^3
• Polarizability: 20.779934 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2