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

• ChemBase ID: 142070
• Molecular Formular: C6H15ClN2O2
• Molecular Mass: 188.60442903
• Monoisotopic Mass: 188.10233444
• SMILES: [13CH2]([13CH2][13CH2]N)[13CH2][13C@@H]([13C](=O)O)N.Cl
• Canonical SMILES: N[13CH2][13CH2][13CH2][13CH2][13C@@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/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: BVHLGVCQOALMSV-BOBMYJBMSA-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: (S)-2,6-Diaminocaproic acid-13C6; 13C Labeled Lys; 13C Labeled lysine; SILAC Amino Acid; L-Lysine-13C6 hydrochloride; L-赖氨酸-13C6 盐酸盐

Database IDs

• MDL Number: MFCD00144646
• PubChem SID: 24883268; 162236301
• PubChem CID: 16217566

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+6

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 188.50 by atom % calculation
• Linear Formula: H2N(13CH2)413CH(NH2)13CO2H · HCl

DETAILS

Sigma Aldrich - 643459

Packaging
250 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.