2,5-diaminopentanoic acid

• ChemBase ID: 131610
• Molecular Formular: C5H12N2O2
• Molecular Mass: 132.16098
• Monoisotopic Mass: 132.08987763
• SMILES: C(CC(C(=O)O)N)CN
• Canonical SMILES: NC(C(=O)O)CCCN
• InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
• InChIKey: AHLPHDHHMVZTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diaminopentanoic acid
• IUPAC Traditional name: ornithine L- monohydrochloride
• Synonyms: L-Ornithine-[2,3-3H]

Database IDs

• CAS Number: 128551-39-3
• MDL Number: MFCD00135798
• PubChem SID: 24897927; 162225887
• PubChem CID: 389

CALCULATED PROPERTIES

• Acid pKa: 2.6664226
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.399376
• LogD (pH = 7.4): -5.4160175
• Log P: -3.6582875
• Molar Refractivity: 33.2085 cm^3
• Polarizability: 13.533871 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 40-70 Ci/mmol

DETAILS

Sigma Aldrich - O0256

包装
serum bottle
Physical form
Aqueous solution containing 2% ethanol