(2S)-2,6-diaminohexanoic acid; acetic acid

• ChemBase ID: 130824
• Molecular Formular: C8H18N2O4
• Molecular Mass: 206.23952
• Monoisotopic Mass: 206.12665707
• SMILES: CC(=O)O.C(CCN)C[C@@H](C(=O)O)N
• Canonical SMILES: CC(=O)O.NCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H14N2O2.C2H4O2/c7-4-2-1-3-5(8)6(9)10;1-2(3)4/h5H,1-4,7-8H2,(H,9,10);1H3,(H,3,4)/t5-;/m0./s1
• InChIKey: RRNJROHIFSLGRA-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diaminohexanoic acid; acetic acid
• IUPAC Traditional name: L-lysine; acetic acid
• Synonyms: L-Lysine acetate; L-Lysine acetate salt; Lysine acetate salt; L-赖氨酸 乙酸盐; (S)-2,6-二氨基己酸; L-赖氨酸 乙酸盐; 赖氨酸 乙酸盐

Database IDs

• CAS Number: 57282-49-2
• EC Number: 260-664-4
• MDL Number: MFCD00039069
• PubChem SID: 162225102
• PubChem CID: 104152

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (TLC); 95+%
• Suitability: meets USP testing specifications