(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide hydrobromide

• ChemBase ID: 133238
• Molecular Formular: C12H19BrN4O3
• Molecular Mass: 347.20826
• Monoisotopic Mass: 346.06405249
• SMILES: c1cc(ccc1NC(=O)[C@H](CCCCN)N)[N+](=O)[O-].Br
• Canonical SMILES: NCCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])N.Br
• InChI: InChI=1S/C12H18N4O3.BrH/c13-8-2-1-3-11(14)12(17)15-9-4-6-10(7-5-9)16(18)19;/h4-7,11H,1-3,8,13-14H2,(H,15,17);1H/t11-;/m0./s1
• InChIKey: FJNCJWJSSUJZMS-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide hydrobromide
• IUPAC Traditional name: (2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide hydrobromide
• Synonyms: L-Lysine p-nitroanilide dihydrobromide

Database IDs

• CAS Number: 40492-96-4
• MDL Number: MFCD00050686
• PubChem SID: 24896389; 162227515
• PubChem CID: 16219573

CALCULATED PROPERTIES

• Acid pKa: 12.701343
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.9476542
• LogD (pH = 7.4): -2.8702586
• Log P: 0.66367406
• Molar Refractivity: 73.4115 cm^3
• Polarizability: 27.510038 Å^3
• Polar Surface Area: 126.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C