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

• ChemBase ID: 102577
• Molecular Formular: C7H18Cl2N2O2
• Molecular Mass: 233.13602
• Monoisotopic Mass: 232.07453319
• SMILES: Cl.Cl.COC(=O)[C@@H](N)CCCCN
• Canonical SMILES: NCCCC[C@@H](C(=O)OC)N.Cl.Cl
• InChI: InChI=1S/C7H16N2O2.2ClH/c1-11-7(10)6(9)4-2-3-5-8;;/h6H,2-5,8-9H2,1H3;2*1H/t6-;;/m0../s1
• InChIKey: SXZCBVCQHOJXDR-ILKKLZGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2,6-diaminohexanoate dihydrochloride
• IUPAC Traditional name: L-lysine methyl ester dihydrochloride
• Synonyms: (S)-2,6-Diaminohexanoic acid methyl ester dihydrochloride; H-Lys-OMe.2HCl; L-Lysine methyl ester dihydrochloride; L-LYSINE METHYL ESTER DIHYDROCHLORIDE; L-LYSINE METHYL ESTER DI HCl; L-赖氨酸甲酯二盐酸盐

Database IDs

• CAS Number: 26348-70-9
• EC Number: 247-625-7
• MDL Number: MFCD00039067
• Beilstein Number: 5302183
• PubChem SID: 162088763
• PubChem CID: 117778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.4617057
• LogD (pH = 7.4): -3.468673
• Log P: -0.56471795
• Molar Refractivity: 42.5786 cm^3
• Polarizability: 17.447567 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C; ca 200°C dec.

Safety Information

• Storage Condition: 0°C
• Storage Warning: Hygroscopic
• TSCA Listed: 否

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02102222

Dihydrochloride
Crystalline

MP Biomedicals - 05214394

MP Biomedicals Rare Chemical collection