tert-butyl 3-(aminomethyl)benzoate

• ChemBase ID: 52928
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1ccc(cc1CN)C(=O)OC(C)(C)C
• Canonical SMILES: NCc1cccc(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h4-7H,8,13H2,1-3H3
• InChIKey: HALKLPHYNWBHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(aminomethyl)benzoate
• IUPAC Traditional name: tert-butyl 3-(aminomethyl)benzoate
• Synonyms: tert-Butyl 3-(aminomethyl)benzoate

Database IDs

• CAS Number: 102638-45-9
• MDL Number: MFCD08275208
• PubChem SID: 162057691
• PubChem CID: 19851353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.79987717
• LogD (pH = 7.4): 0.33150208
• Log P: 2.1564507
• Molar Refractivity: 60.3623 cm^3
• Polarizability: 23.635632 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%