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

• ChemBase ID: 135098
• Molecular Formular: C6H15ClN2O2
• Molecular Mass: 183.64115484
• Monoisotopic Mass: 183.08556025
• SMILES: C(CCN)C[13C@@H](C(=O)O)N.Cl
• Canonical SMILES: NCCCC[13C@@H](C(=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/i5+1
• InChIKey: BVHLGVCQOALMSV-NSINKEICSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 169524-86-1
• MDL Number: MFCD01075513
• PubChem SID: 162229373
• PubChem CID: 71309084

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

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 183.64 by atom % calculation
• Linear Formula: H2N(CH2)413CH(NH2)CO2H · HCl

DETAILS

Sigma Aldrich - 589322

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.