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

• ChemBase ID: 135100
• Molecular Formular: C6H15ClN2O2
• Molecular Mass: 184.63456374
• Monoisotopic Mass: 184.08259514
• SMILES: C(C[13CH2][15NH2])C[C@@H](C(=O)O)N.Cl
• Canonical SMILES: [15NH2][13CH2]CCC[C@@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/i4+1,7+1
• InChIKey: BVHLGVCQOALMSV-XYHPNNNYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00190332
• PubChem SID: 162229375
• PubChem CID: 12205362

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+2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 184.62 by atom % calculation
• Linear Formula: H215N13CH2(CH2)3CH(NH2)CO2H · HCl

DETAILS

Sigma Aldrich - 607665

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.