6-amino-2-[2-amino-3-(1H-imidazol-5-yl)propanamido]hexanoic acid hydrobromide

• ChemBase ID: 104838
• Molecular Formular: C12H22BrN5O3
• Molecular Mass: 364.23878
• Monoisotopic Mass: 363.09060159
• SMILES: Br.NCCCCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)O)NC(=O)C(Cc1cnc[nH]1)N.Br
• InChI: InChI=1S/C12H21N5O3.BrH/c13-4-2-1-3-10(12(19)20)17-11(18)9(14)5-8-6-15-7-16-8;/h6-7,9-10H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20);1H
• InChIKey: WSMPABBFCFUXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[2-amino-3-(1H-imidazol-5-yl)propanamido]hexanoic acid hydrobromide
• IUPAC Traditional name: 6-amino-2-[2-amino-3-(3H-imidazol-4-yl)propanamido]hexanoic acid hydrobromide
• Synonyms: Hydrobromide Salt; HIS-LYS HYDROBROMIDE

Database IDs

• CAS Number: 151151-29-0
• PubChem SID: 162093099
• PubChem CID: 44134763

CALCULATED PROPERTIES

• Acid pKa: 3.5295298
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -7.093326
• LogD (pH = 7.4): -5.0149236
• Log P: -4.341631
• Molar Refractivity: 72.6686 cm^3
• Polarizability: 28.554354 Å^3
• Polar Surface Area: 147.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02157377

Hydrobromide Salt