methyl 2-amino-2-(naphthalen-2-yl)acetate

• ChemBase ID: 116833
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(C(C(=O)OC)N)cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)C(c1ccc2c(c1)cccc2)N
• InChI: InChI=1S/C13H13NO2/c1-16-13(15)12(14)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,12H,14H2,1H3
• InChIKey: OWSZMZAENZHDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(naphthalen-2-yl)acetate
• IUPAC Traditional name: methyl 2-amino-2-(naphthalen-2-yl)acetate
• Synonyms: methyl amino(2-naphthyl)acetate hydrochloride

Database IDs

• MDL Number: MFCD04115519
• PubChem SID: 162101611
• PubChem CID: 3507541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7570316
• LogD (pH = 7.4): 1.8544149
• Log P: 1.9243246
• Molar Refractivity: 61.5806 cm^3
• Polarizability: 25.681198 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.311

Product Information

• Purity: 95+%
• Salt Data: HCl