2-amino-2-(naphthalen-2-yl)acetic acid

• ChemBase ID: 118058
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(C(C(=O)O)N)cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)cccc2)N
• InChI: InChI=1S/C12H11NO2/c13-11(12(14)15)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H,13H2,(H,14,15)
• InChIKey: XAJPMFUAJFQIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(naphthalen-2-yl)acetic acid
• IUPAC Traditional name: amino(naphthalen-2-yl)acetic acid
• Synonyms: AMINO-NAPHTHALEN-2-YL-ACETIC ACID; Amino(naphthalen-2-yl)acetic acid

Database IDs

• CAS Number: 33741-78-5
• MDL Number: MFCD02662462
• PubChem SID: 162091178
• PubChem CID: 2772357

CALCULATED PROPERTIES

• Acid pKa: 2.4245043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48133975
• LogD (pH = 7.4): -0.49713555
• Log P: -0.48158506
• Molar Refractivity: 56.8115 cm^3
• Polarizability: 23.569647 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.35173

Product Information

• Purity: 95+%; 98%