3-{[(4-tert-butylphenyl)methyl]amino}propanoic acid hydrochloride

• ChemBase ID: 258844
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: C(=O)(CCNCc1ccc(C(C)(C)C)cc1)O.Cl
• Canonical SMILES: OC(=O)CCNCc1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-14(2,3)12-6-4-11(5-7-12)10-15-9-8-13(16)17;/h4-7,15H,8-10H2,1-3H3,(H,16,17);1H
• InChIKey: WLALEELBAJCSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-tert-butylphenyl)methyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{[(4-tert-butylphenyl)methyl]amino}propanoic acid hydrochloride
• Synonyms: 3-{[(4-tert-butylphenyl)methyl]amino}propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11798842
• PubChem SID: 164314754
• PubChem CID: 42935507

CALCULATED PROPERTIES

• Acid pKa: 3.6643693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3153268
• LogD (pH = 7.4): 0.31866553
• Log P: 0.31967178
• Molar Refractivity: 68.7559 cm^3
• Polarizability: 27.015566 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.896

Product Information

• Purity: 95%