methyl 3-amino-3-(4-tert-butylphenyl)propanoate hydrochloride

• ChemBase ID: 277572
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: C(C(=O)OC)C(c1ccc(C(C)(C)C)cc1)N.Cl
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)C(C)(C)C)N.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-14(2,3)11-7-5-10(6-8-11)12(15)9-13(16)17-4;/h5-8,12H,9,15H2,1-4H3;1H
• InChIKey: FISZFSVTWGVDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(4-tert-butylphenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-3-(4-tert-butylphenyl)propanoate hydrochloride
• Synonyms: methyl 3-amino-3-(4-tert-butylphenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD19982392
• PubChem SID: 164333482
• PubChem CID: 53534936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3020767
• LogD (pH = 7.4): 1.0980121
• Log P: 2.5647278
• Molar Refractivity: 68.4206 cm^3
• Polarizability: 27.272917 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.916

Product Information

• Purity: 95%