ammonium 3-carboxypropanoate

• ChemBase ID: 108354
• Molecular Formular: C4H9NO4
• Molecular Mass: 135.11856
• Monoisotopic Mass: 135.05315777
• SMILES: [NH4+].OC(=O)CCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCC(=O)O.[NH4+]
• InChI: InChI=1S/C4H6O4.H3N/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);1H3
• InChIKey: ZBALFGIGLVIXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 3-carboxypropanoate
• IUPAC Traditional name: ammonium succinate(1-)
• Synonyms: AMMONIUM HYDROGEN SUCCINATE

Database IDs

• PubChem SID: 162106147
• PubChem CID: 520904

CALCULATED PROPERTIES

• Acid pKa: 3.5541666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5536554
• LogD (pH = 7.4): -5.4738803
• Log P: -0.39848298
• Molar Refractivity: 34.3741 cm^3
• Polarizability: 9.264066 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207079

MP Biomedicals Rare Chemical collection