(2S)-2,5-diamino(1,2,3,4,5-13C5)pentanoic acid hydrochloride

• ChemBase ID: 136491
• Molecular Formular: C5H13ClN2O2
• Molecular Mass: 173.58519419
• Monoisotopic Mass: 173.08332954
• SMILES: [13CH2]([13CH2][13C@@H]([13C](=O)O)N)[13CH2]N.Cl
• Canonical SMILES: N[13C@H]([13C](=O)O)[13CH2][13CH2][13CH2]N.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/i1+1,2+1,3+1,4+1,5+1
• InChIKey: GGTYBZJRPHEQDG-AOVYFNJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,5-diamino(1,2,3,4,5-^1^3C₅)pentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2,5-diamino(1,2,3,4,5-^1^3C₅)pentanoic acid hydrochloride
• Synonyms: L-Ornithine-13C5 hydrochloride

Database IDs

• MDL Number: MFCD19105630
• PubChem SID: 162230761
• PubChem CID: 71309855

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

• Melting Point: 245 °C (dec.)(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: 99 atom % 13C
• Mol. Weight: mol wt 173.54 by atom % calculation
• Linear Formula: NH2(13CH2)313CH(13CO2H)(NH2) · HCl

DETAILS

Sigma Aldrich - 736147

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.