(2S)-2-amino-N-(naphthalen-2-yl)propanamide hydrobromide

• ChemBase ID: 131461
• Molecular Formular: C13H15BrN2O
• Molecular Mass: 295.175
• Monoisotopic Mass: 294.03677511
• SMILES: C[C@@H](C(=O)Nc1ccc2ccccc2c1)N.Br
• Canonical SMILES: O=C([C@@H](N)C)Nc1ccc2c(c1)cccc2.Br
• InChI: InChI=1S/C13H14N2O.BrH/c1-9(14)13(16)15-12-7-6-10-4-2-3-5-11(10)8-12;/h2-9H,14H2,1H3,(H,15,16);1H/t9-;/m0./s1
• InChIKey: RJWIERQOWOKVBY-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(naphthalen-2-yl)propanamide hydrobromide
• IUPAC Traditional name: (2S)-2-amino-N-(naphthalen-2-yl)propanamide hydrobromide
• Synonyms: L-Alanine β-naphthylamide hydrobromide

Database IDs

• CAS Number: 3513-56-2
• MDL Number: MFCD00058047
• PubChem SID: 162225739
• PubChem CID: 45157640

CALCULATED PROPERTIES

• Acid pKa: 13.247552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7086829
• LogD (pH = 7.4): 0.96001
• Log P: 1.8450674
• Molar Refractivity: 65.2248 cm^3
• Polarizability: 26.139515 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges