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

• ChemBase ID: 136160
• Molecular Formular: C6H16Cl2N2O2
• Molecular Mass: 220.10209484
• Monoisotopic Mass: 219.06223796
• SMILES: C(C[13CH2]N)C[C@@H](C(=O)O)N.Cl.Cl
• Canonical SMILES: N[13CH2]CCC[C@@H](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/t5-;;/m0../s1/i4+1
• InChIKey: JBBURJFZIMRPCZ-NHAQXJHSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1217466-44-8
• MDL Number: MFCD08460910
• PubChem SID: 162230431
• PubChem CID: 71309632

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: 200-206 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +17°, c = 2 in 6 M HCl
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 220.10 by atom % calculation
• Linear Formula: H2N13CH2(CH2)3CH(NH2)CO2 · 2HCl

DETAILS

Sigma Aldrich - 642037

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.