tert-butyl 2-(3-aminophenyl)acetate

• ChemBase ID: 284444
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(OC(C)(C)C)Cc1cc(N)ccc1
• Canonical SMILES: O=C(OC(C)(C)C)Cc1cccc(c1)N
• InChI: InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h4-7H,8,13H2,1-3H3
• InChIKey: SCZSWYDHGXBSOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(3-aminophenyl)acetate
• IUPAC Traditional name: tert-butyl 2-(3-aminophenyl)acetate
• Synonyms: tert-butyl 2-(3-aminophenyl)acetate

Database IDs

• MDL Number: MFCD11695102
• PubChem SID: 180669975
• PubChem CID: 21201528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9562186
• LogD (pH = 7.4): 1.9815885
• Log P: 1.9819219
• Molar Refractivity: 60.6407 cm^3
• Polarizability: 23.27813 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%