(2S)-2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid hydrochloride

• ChemBase ID: 139378
• Molecular Formular: C6H15ClN2O2
• Molecular Mass: 190.59124682
• Monoisotopic Mass: 190.09640422
• SMILES: [13CH2]([13CH2][13CH2][15NH2])[13CH2][13C@@H]([13C](=O)O)[15NH2].Cl
• Canonical SMILES: [15NH2][13CH2][13CH2][13CH2][13CH2][13C@@H]([13C](=O)O)[15NH2].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/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1
• InChIKey: BVHLGVCQOALMSV-GSMNGUNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diamino(1,2,3,4,5,6-^1^3C₆)hexanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2,6-diamino(1,2,3,4,5,6-^1^3C₆)hexanoic acid hydrochloride
• Synonyms: 13C and 15N Labeled Lys; 13C and 15N Labeled lysine hydrochloride; SILAC Amino Acid; L-Lysine-13C6,15N2 hydrochloride; (S)-2,6-Diaminohexanoic acid-13C6,15N2 hydrochloride

Database IDs

• MDL Number: MFCD00144647
• PubChem SID: 24881987; 162233626
• PubChem CID: 71310242

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+8

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C; 99 atom % 15N
• Mol. Weight: mol wt 190.44 by atom % calculation
• Linear Formula: H215N(13CH2)413CH(15NH2)13CO2H · HCl

DETAILS

Sigma Aldrich - 608041

Packaging
100 mg in glass bottle
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.