4-methylphenyl 2-aminoacetate

• ChemBase ID: 810423
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(C(=O)Oc1ccc(cc1)C)N
• Canonical SMILES: NCC(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C9H11NO2/c1-7-2-4-8(5-3-7)12-9(11)6-10/h2-5H,6,10H2,1H3
• InChIKey: PCYMIVUYRWXFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl 2-aminoacetate
• IUPAC Traditional name: 4-methylphenyl 2-aminoacetate
• Synonyms: (S)-AMINO-O-TOLYL-ACETIC ACID

Database IDs

• CAS Number: 339274-33-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.262453
• LogD (pH = 7.4): 1.0439808
• Log P: 1.1697984
• Molar Refractivity: 45.5913 cm^3
• Polarizability: 18.042786 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%