tert-butyl 3-amino-3-phenylpropanoate hydrochloride

• ChemBase ID: 236433
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C(C(=O)OC(C)(C)C)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccccc1)CC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H
• InChIKey: CKVZVVCNNMPNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: tert-butyl 3-amino-3-phenylpropanoate hydrochloride
• Synonyms: tert-butyl 3-amino-3-phenylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD22196587
• PubChem SID: 164292343
• PubChem CID: 71755709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.78608614
• LogD (pH = 7.4): 0.62751526
• Log P: 2.073631
• Molar Refractivity: 63.5603 cm^3
• Polarizability: 25.50993 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.327

Product Information

• Purity: 95%