(2S)-2,5-diamino(3,3,4,4,5,5-2H6)pentanoic acid hydrochloride

• ChemBase ID: 136494
• Molecular Formular: C5H13ClN2O2
• Molecular Mass: 168.62192
• Monoisotopic Mass: 168.06655535
• SMILES: C([C@@H](C(=O)O)N)CCN.Cl
• Canonical SMILES: N[C@H](C(=O)O)CCCN.Cl
• InChI: InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m0./s1
• InChIKey: GGTYBZJRPHEQDG-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,5-diamino(3,3,4,4,5,5-^2H₆)pentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2,5-diamino(3,3,4,4,5,5-^2H₆)pentanoic acid hydrochloride
• Synonyms: (S)-(+)-2,5-Diaminopentanoic acid-3,3,4,4,5,5-d6 hydrochloride; L-Ornithine-3,3,4,4,5,5-d6 hydrochloride; (S)-2,5-Diaminopentanoic Acid Hydrochloride; L-Ornithine Monohydrochloride; L-(+)-Ornithine Monohydrochloride; (S)-α,δ-Diaminovaleric Acid; 5-Amino-L-norvaline; L-Ornithine-d6 Hydrochloride

Database IDs

• CAS Number: 347841-40-1
• MDL Number: MFCD00209770
• PubChem SID: 162230764
• PubChem CID: 71309858

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

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 224-227°C (dec.); 245 °C (dec)(lit.)
• Mass Shift: M+6

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 174.54 by atom % calculation
• Linear Formula: NH2(CD2)3CH(COOH)(NH2) •HCl

DETAILS

Sigma Aldrich - 749443

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - O695553

Labelled L-Ornithine. A non-essential amino acid for human development but is required intermediate in arginine biosynthesis. L-Ornithine is found in virtually all vertebrate tissues as well as incorporated into proteins, such as tyrocidine. Isolation fro

REFERENCES

• Fattori, D. et al.: J. Med. Chem., 50, 550 (2007)
• Gomez-Alonso, S. et al.: J. Agric. Food Chem., 55, 608 (2007)
• Subramaniam, R. et al.: Bioorg. Med. Chem. Lett., 18, 3333 (2007)