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

• ChemBase ID: 139009
• Molecular Formular: C6H16Cl2N2O2
• Molecular Mass: 221.09550374
• Monoisotopic Mass: 220.05927285
• SMILES: C(C[13CH2][15NH2])CC(C(=O)O)N.Cl.Cl
• Canonical SMILES: [15NH2][13CH2]CCCC(C(=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/i4+1,7+1
• InChIKey: JBBURJFZIMRPCZ-YXQIJENGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino(6-^1^3C)hexanoic acid dihydrochloride
• IUPAC Traditional name: 2,6-diamino(6-^1^3C)hexanoic acid dihydrochloride
• Synonyms: DL-Lysine-6-13C-ε-15N dihydrochloride; DL-赖氨酸-6-13C-ε-15N 二盐酸盐

Database IDs

• CAS Number: 312623-81-7
• MDL Number: MFCD00190331
• PubChem SID: 162233260; 24872449
• PubChem CID: 12205353

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: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 221.08 by atom % calculation
• Linear Formula: H215N13CH2(CH2)3CH(NH2)CO2H·2HCl

DETAILS

Sigma Aldrich - 489042

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.