ethyl (2S)-2,6-diaminohexanoate dihydrochloride

• ChemBase ID: 102576
• Molecular Formular: C8H20Cl2N2O2
• Molecular Mass: 247.1626
• Monoisotopic Mass: 246.09018325
• SMILES: Cl.Cl.CCOC(=O)[C@@H](N)CCCCN
• Canonical SMILES: NCCCC[C@@H](C(=O)OCC)N.Cl.Cl
• InChI: InChI=1S/C8H18N2O2.2ClH/c1-2-12-8(11)7(10)5-3-4-6-9;;/h7H,2-6,9-10H2,1H3;2*1H/t7-;;/m0../s1
• InChIKey: DZIYAIZKJOHVQC-KLXURFKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2,6-diaminohexanoate dihydrochloride
• IUPAC Traditional name: ethyl (2S)-2,6-diaminohexanoate dihydrochloride
• Synonyms: L-Lysine ethyl ester dihydrochloride; L-LYSINE ETHYL ESTER DIHYDROCHLORIDE; H-Lys-OEt.2HCl; L-LYSINE ETHYL ESTER DI HCl; L-赖氨酸乙酯 二盐酸盐; L-赖氨酸乙酯二盐酸盐

Database IDs

• CAS Number: 3844-53-9
• EC Number: 223-340-3
• MDL Number: MFCD00039068
• Beilstein Number: 3697099
• PubChem SID: 162088478; 24882276; 24896415
• PubChem CID: 107468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.104594
• LogD (pH = 7.4): -3.1117005
• Log P: -0.20790999
• Molar Refractivity: 47.3272 cm^3
• Polarizability: 19.28551 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 145°C dec.
• Optical Rotation: [α]20/D +10±1°, c = 2% in H2O

Safety Information

• Storage Condition: 0°C
• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~95%; ≥99.0% (AT); 99%
• Linear Formula: NH2(CH2)4CH(NH2)COOC2H5 · 2HCl

DETAILS

MP Biomedicals - 02102221

Dihydrochloride
Crystalline

MP Biomedicals - 05215495

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 62880

Packaging
25 g in poly bottle