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

• ChemBase ID: 154622
• Molecular Formular: C7H17ClN2O2
• Molecular Mass: 196.67508
• Monoisotopic Mass: 196.09785547
• SMILES: CN[C@@H](CCCCN)C(=O)O.Cl
• Canonical SMILES: NCCCC[C@@H](C(=O)O)NC.Cl
• InChI: InChI=1S/C7H16N2O2.ClH/c1-9-6(7(10)11)4-2-3-5-8;/h6,9H,2-5,8H2,1H3,(H,10,11);1H/t6-;/m0./s1
• InChIKey: LWUKQYOOMILVOV-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-(methylamino)hexanoic acid hydrochloride
• IUPAC Traditional name: N(2)-methyl-L-lysine hydrochloride
• Synonyms: (S)-6-Amino-2-(methylamino)hexanoic acid hydrochloride; N-Me-Lys-OH · HCl; Nα-Methyl-L-lysine monohydrochloride

Database IDs

• CAS Number: 14000-28-3
• MDL Number: MFCD00672351
• Beilstein Number: 6118109
• PubChem SID: 162248760
• PubChem CID: 55250431

CALCULATED PROPERTIES

• Acid pKa: 2.3589797
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.767223
• LogD (pH = 7.4): -5.194185
• Log P: -3.031113
• Molar Refractivity: 42.5841 cm^3
• Polarizability: 17.199104 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D 27.5±1.5°, c = 0.1 in 1 M HCl

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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C7H16N2O2 · HCl

DETAILS

Sigma Aldrich - 30312

Biochem/physiol Actions
Nα-Methyl-L-lysine was shown to inhibit the growth and sporulation of Penicillium chrysogenum. 1