2,3-diaminopropanoic acid

• ChemBase ID: 88807
• Molecular Formular: C3H8N2O2
• Molecular Mass: 104.10782
• Monoisotopic Mass: 104.05857751
• SMILES: O=C(C(CN)N)O
• Canonical SMILES: NC(C(=O)O)CN
• InChI: InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
• InChIKey: PECYZEOJVXMISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diaminopropanoic acid
• IUPAC Traditional name: 2,3-diaminopropionic acid
• Synonyms: 2,3-Diaminopropanoic acid; 3-Amino-DL-alanine; 2,3-DiaMinopropanoic acid

Database IDs

• CAS Number: 515-94-6
• PubChem SID: 162075713
• PubChem CID: 364

CALCULATED PROPERTIES

• Acid pKa: 2.1010375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.112607
• LogD (pH = 7.4): -4.0595517
• Log P: -4.0216513
• Molar Refractivity: 23.6985 cm^3
• Polarizability: 9.885121 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%