2,6-diamino(1-13C)hexanoic acid dihydrochloride

• ChemBase ID: 136979
• Molecular Formular: C6H16Cl2N2O2
• Molecular Mass: 220.10209484
• Monoisotopic Mass: 219.06223796
• SMILES: C(CCN)CC([13C](=O)O)N.Cl.Cl
• Canonical SMILES: NCCCCC([13C](=O)O)N.Cl.Cl
• InChI: InChI=1S/C6H14N2O2.2ClH/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);2*1H/i6+1
• InChIKey: JBBURJFZIMRPCZ-SNHBFGBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino(1-^1^3C)hexanoic acid dihydrochloride
• IUPAC Traditional name: 2,6-diamino(1-^1^3C)hexanoic acid dihydrochloride
• Synonyms: DL-Lysine-1-13C dihydrochloride; DL-赖氨酸-1-13C 二盐酸盐

Database IDs

• CAS Number: 202326-50-9
• MDL Number: MFCD00084003
• PubChem SID: 162231246; 24872098
• PubChem CID: 16213292

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.9555907
• LogD (pH = 7.4): -4.978252
• Log P: -3.2145348
• Molar Refractivity: 37.8095 cm^3
• Polarizability: 15.365045 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.7382863

PROPERTIES

Physical Property

• Melting Point: 190 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 220.10 by atom % calculation
• Linear Formula: H2N(CH2)4CH(NH2)13CO2H·2HCl

DETAILS

Sigma Aldrich - 485586

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.