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

• ChemBase ID: 135097
• Molecular Formular: C6H15ClN2O2
• Molecular Mass: 183.64115484
• Monoisotopic Mass: 183.08556025
• SMILES: C(CCN)C[C@@H]([13C](=O)O)N.Cl
• Canonical SMILES: NCCCC[C@@H]([13C](=O)O)N.Cl
• InChI: InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1/i6+1
• InChIKey: BVHLGVCQOALMSV-SKBIKIRISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00144641
• PubChem SID: 162229372
• PubChem CID: 71309083

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: 263-264 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +20.7°, c = 2 in 5 M HCl
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 183.64 by atom % calculation
• Linear Formula: H2N(CH2)4CH(NH2)13CO2H·HCl

DETAILS

Sigma Aldrich - 604704

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.

Sigma Aldrich - 660833

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.