methyl 2-(benzylamino)acetate

• ChemBase ID: 260734
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(OC)CNCc1ccccc1
• Canonical SMILES: COC(=O)CNCc1ccccc1
• InChI: InChI=1S/C10H13NO2/c1-13-10(12)8-11-7-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
• InChIKey: UAWVZBDVSNLPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(benzylamino)acetate
• IUPAC Traditional name: methyl N-benzoglycine
• Synonyms: methyl 2-(benzylamino)acetate

Database IDs

• CAS Number: 17136-35-5
• MDL Number: MFCD03247461
• PubChem SID: 164316644
• PubChem CID: 422659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60687155
• LogD (pH = 7.4): 1.1418002
• Log P: 1.155472
• Molar Refractivity: 50.1597 cm^3
• Polarizability: 19.98066 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.474

Product Information

• Purity: 95%; 95+%; 97%