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

• ChemBase ID: 289859
• Molecular Formular: C13H22Cl2N2O2
• Molecular Mass: 309.23198
• Monoisotopic Mass: 308.10583331
• SMILES: O=C(OCc1ccccc1)[C@@H](N)CCCCN.Cl.Cl
• Canonical SMILES: NCCCC[C@@H](C(=O)OCc1ccccc1)N.Cl.Cl
• InChI: InChI=1S/C13H20N2O2.2ClH/c14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11;;/h1-3,6-7,12H,4-5,8-10,14-15H2;2*1H/t12-;;/m0../s1
• InChIKey: JKVQJCVWGBIKPE-LTCKWSDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2,6-diaminohexanoate dihydrochloride
• IUPAC Traditional name: benzyl (2S)-2,6-diaminohexanoate dihydrochloride
• Synonyms: (S)-Benzyl 2,6-diaminohexanoate dihydrochloride

Database IDs

• CAS Number: 16142-09-9
• PubChem SID: 180675390
• PubChem CID: 50999024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.736576
• LogD (pH = 7.4): -1.743844
• Log P: 1.1597551
• Molar Refractivity: 67.1912 cm^3
• Polarizability: 27.033794 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%