2-amino-4-(methylsulfanyl)-N-(naphthalen-2-yl)butanamide hydrochloride

• ChemBase ID: 134061
• Molecular Formular: C15H19ClN2OS
• Molecular Mass: 310.84216
• Monoisotopic Mass: 310.09066192
• SMILES: CSCCC(C(=O)Nc1ccc2ccccc2c1)N.Cl
• Canonical SMILES: CSCCC(C(=O)Nc1ccc2c(c1)cccc2)N.Cl
• InChI: InChI=1S/C15H18N2OS.ClH/c1-19-9-8-14(16)15(18)17-13-7-6-11-4-2-3-5-12(11)10-13;/h2-7,10,14H,8-9,16H2,1H3,(H,17,18);1H
• InChIKey: IYGBYYCUSXBVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(methylsulfanyl)-N-(naphthalen-2-yl)butanamide hydrochloride
• IUPAC Traditional name: 2-amino-4-(methylsulfanyl)-N-(naphthalen-2-yl)butanamide hydrochloride
• Synonyms: DL-Methionine β-naphthylamide hydrochloride

Database IDs

• CAS Number: 97405-58-8
• MDL Number: MFCD00058049
• PubChem SID: 162228338
• PubChem CID: 18408186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.075248145
• LogD (pH = 7.4): 1.5877917
• Log P: 2.4964957
• Molar Refractivity: 82.3135 cm^3
• Polarizability: 32.874348 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.235677

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