2,6-diamino(1,2-13C2)hexanoic acid dihydrochloride

• ChemBase ID: 146154
• Molecular Formular: C6H16Cl2N2O2
• Molecular Mass: 221.09474968
• Monoisotopic Mass: 220.0655928
• SMILES: C(CCN)C[13CH]([13C](=O)O)N.Cl.Cl
• Canonical SMILES: NCCCC[13CH]([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/i5+1,6+1
• InChIKey: JBBURJFZIMRPCZ-IPZVDCBLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino(1,2-^1^3C₂)hexanoic acid dihydrochloride
• IUPAC Traditional name: 2,6-diamino(1,2-^1^3C₂)hexanoic acid dihydrochloride
• Synonyms: DL-Lysine-1,2-13C2 dihydrochloride; DL-赖氨酸-1,2-13C2 二盐酸盐

Database IDs

• CAS Number: 286437-16-9
• MDL Number: MFCD00084005
• PubChem SID: 162240353; 24872183
• PubChem CID: 16213330

CALCULATED PROPERTIES

• Acid pKa: 2.7382863
• 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

PROPERTIES

Physical Property

• Melting Point: 190 °C(lit.)
• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 221.09 by atom % calculation
• Linear Formula: H2N(CH2)413CH(NH2)13CO2H·2HCl

DETAILS

Sigma Aldrich - 486582

Packaging
500 mg in glass bottle
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.