(2R)-2-amino-3-(naphthalen-1-yl)propanoic acid

• ChemBase ID: 77363
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: O=C(O)[C@H](N)Cc1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)[C@@H](Cc1cccc2c1cccc2)N
• InChI: InChI=1S/C13H13NO2/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1
• InChIKey: OFYAYGJCPXRNBL-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(naphthalen-1-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(naphthalen-1-yl)propanoic acid
• Synonyms: 3-(1-Naphthyl)-D-alanine; 3-(Naphth-1-yl)-L-alanine; (2S)-2-Amino-3-(naphth-1-yl)propionic acid; 1-[(2S)-2-Amino-2-carboxyethyl]naphthalene; (2S)-2-Amino-3-(naphth-1-yl)propanoic acid; 3-(1-Naphthyl)-D-alanine; D-3-(1-NAPHTHYL)ALANINE

Database IDs

• CAS Number: 78306-92-0; 55516-54-6
• MDL Number: MFCD00038544; MFCD00066086
• Beilstein Number: 4352834
• PubChem SID: 24897758; 162042236
• PubChem CID: 6950505

CALCULATED PROPERTIES

• Acid pKa: 2.6140146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19483837
• LogD (pH = 7.4): -0.19827187
• Log P: -0.19462584
• Molar Refractivity: 61.5665 cm^3
• Polarizability: 25.420156 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2 M HCl: soluble50 mg/mL, clear, yellow
• Melting Point: 254°C

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant/Keep Cold
• 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: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C13H13NO2

DETAILS

MP Biomedicals - 02151728

Crystalline powder