3-[(3-hydroxypropyl)amino]propanamide; oxalic acid

• ChemBase ID: 45324
• Molecular Formular: C8H16N2O6
• Molecular Mass: 236.22244
• Monoisotopic Mass: 236.10083624
• SMILES: C(=O)(C(=O)O)O.C(=O)(CCNCCCO)N
• Canonical SMILES: OC(=O)C(=O)O.OCCCNCCC(=O)N
• InChI: InChI=1S/C6H14N2O2.C2H2O4/c7-6(10)2-4-8-3-1-5-9;3-1(4)2(5)6/h8-9H,1-5H2,(H2,7,10);(H,3,4)(H,5,6)
• InChIKey: ASKGERVAJRTARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxypropyl)amino]propanamide; oxalic acid
• IUPAC Traditional name: 3-[(3-hydroxypropyl)amino]propanamide; oxalic acid
• Synonyms: N3-(3-Hydroxypropyl)-b-alaninamide ethanedioate (salt)

Database IDs

• MDL Number: MFCD13248800
• PubChem SID: 162050087
• PubChem CID: 44236858

CALCULATED PROPERTIES

• Acid pKa: 15.853953
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.067696
• LogD (pH = 7.4): -3.879431
• Log P: -1.9149673
• Molar Refractivity: 38.4573 cm^3
• Polarizability: 15.164111 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false