(2S)-2-amino-N-(4-methoxynaphthalen-2-yl)propanamide hydrochloride

• ChemBase ID: 155313
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: C[C@@H](C(=O)Nc1cc2ccccc2c(c1)OC)N.Cl
• Canonical SMILES: COc1cc(NC(=O)[C@@H](N)C)cc2c1cccc2.Cl
• InChI: InChI=1S/C14H16N2O2.ClH/c1-9(15)14(17)16-11-7-10-5-3-4-6-12(10)13(8-11)18-2;/h3-9H,15H2,1-2H3,(H,16,17);1H/t9-;/m0./s1
• InChIKey: ZEKFPQBOUDNNNH-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(4-methoxynaphthalen-2-yl)propanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-N-(4-methoxynaphthalen-2-yl)propanamide hydrochloride
• Synonyms: L-Alanine 4-methoxy-β-naphthylamide hydrochloride

Database IDs

• CAS Number: 3438-14-0
• MDL Number: MFCD00038925
• PubChem SID: 162249451; 24890973
• PubChem CID: 16218923

CALCULATED PROPERTIES

• Acid pKa: 12.9111395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.86635053
• LogD (pH = 7.4): 0.8023324
• Log P: 1.687396
• Molar Refractivity: 71.688 cm^3
• Polarizability: 28.621288 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C14H16N2O2 · HCl

DETAILS

Sigma Aldrich - A5414

Substrates
Fluorogenic substrate for aminopeptidase M