(2S)-2-amino-3-hydroxy-N-(naphthalen-2-yl)propanamide

• ChemBase ID: 104616
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: N[C@@H](CO)C(=O)Nc1cc2c(cccc2)cc1
• Canonical SMILES: OC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)N
• InChI: InChI=1S/C13H14N2O2/c14-12(8-16)13(17)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,16H,8,14H2,(H,15,17)/t12-/m0/s1
• InChIKey: JOPLDMLMXHNTAX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-hydroxy-N-(naphthalen-2-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-3-hydroxy-N-(naphthalen-2-yl)propanamide
• Synonyms: L-SERINE-β-NAPHTHYLAMIDE; L-Serine β-naphthylamide

Database IDs

• CAS Number: 888-74-4
• MDL Number: MFCD00080939
• PubChem SID: 162092050; 24899611
• PubChem CID: 688575

CALCULATED PROPERTIES

• Acid pKa: 13.12877
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3348571
• LogD (pH = 7.4): 0.3302961
• Log P: 0.7981574
• Molar Refractivity: 66.7685 cm^3
• Polarizability: 26.713898 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate
• 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
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02156612

Crystalline