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

• ChemBase ID: 102131
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: C[C@H](N)C(=O)Nc1cc2c(cccc2)cc1
• Canonical SMILES: O=C([C@@H](N)C)Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H14N2O/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)/t9-/m0/s1
• InChIKey: RQHPADKWNYTHOH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3513-56-2; 720-82-1
• EC Number: 211-956-5
• MDL Number: MFCD00064969
• PubChem SID: 162088381; 24890677
• PubChem CID: 688372

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

• Storage Condition: 0°C, Desiccate
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H14N2O

DETAILS

MP Biomedicals - 02100290

Hydrobromide
Purity: 98%