(2S)-2-amino-6-(dimethylamino)hexanoic acid hydrochloride

• ChemBase ID: 154687
• Molecular Formular: C8H19ClN2O2
• Molecular Mass: 210.70166
• Monoisotopic Mass: 210.11350554
• SMILES: CN(C)CCCC[C@@H](C(=O)O)N.Cl
• Canonical SMILES: CN(CCCC[C@@H](C(=O)O)N)C.Cl
• InChI: InChI=1S/C8H18N2O2.ClH/c1-10(2)6-4-3-5-7(9)8(11)12;/h7H,3-6,9H2,1-2H3,(H,11,12);1H/t7-;/m0./s1
• InChIKey: CRNNIVHOUZQLSF-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-(dimethylamino)hexanoic acid hydrochloride
• IUPAC Traditional name: lys(me2) hydrochloride
• Synonyms: (S)-2-Amino-6-(dimethylamino)hexanoic acid hydrochloride; H-Lys(Me)2-OH · HCl; Nε,Nε-Dimethyl-L-lysine monohydrochloride

Database IDs

• CAS Number: 79416-87-8
• MDL Number: MFCD00038975
• Beilstein Number: 5992298
• PubChem SID: 162248825
• PubChem CID: 56777362

CALCULATED PROPERTIES

• Acid pKa: 2.8420875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.5566
• LogD (pH = 7.4): -4.320723
• Log P: -2.712961
• Molar Refractivity: 47.8788 cm^3
• Polarizability: 19.035328 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +11.5±1.0°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C8H18N2O2 · HCl

DETAILS

Sigma Aldrich - 19773

Biochem/physiol Actions
Metabolite found in various sources, like human urine1, Salmonella typhimurium flagella2,and amoeba actin3.