tert-butyl 3-(aminomethyl)benzoate hydrochloride

• ChemBase ID: 247113
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(=O)(OC(C)(C)C)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13;/h4-7H,8,13H2,1-3H3;1H
• InChIKey: ZZLYKTDVTHFECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303023
• PubChem CID: 67361157

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

Physical Property

• Hydrophobicity(logP): 2.3

Product Information

• Purity: 95%