2-{[(3-fluorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride

• ChemBase ID: 258843
• Molecular Formular: C12H17ClFNO2
• Molecular Mass: 261.7202832
• Monoisotopic Mass: 261.09318469
• SMILES: N(C(C(=O)O)C(C)C)Cc1cc(F)ccc1.Cl
• Canonical SMILES: CC(C(C(=O)O)NCc1cccc(c1)F)C.Cl
• InChI: InChI=1S/C12H16FNO2.ClH/c1-8(2)11(12(15)16)14-7-9-4-3-5-10(13)6-9;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H
• InChIKey: JTVBRWPYGVPFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-fluorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-{[(3-fluorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
• Synonyms: 2-{[(3-fluorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11798840
• PubChem SID: 164314753
• PubChem CID: 42935494

CALCULATED PROPERTIES

• Acid pKa: 1.7765776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13721047
• LogD (pH = 7.4): 0.13598561
• Log P: 0.1372214
• Molar Refractivity: 59.0965 cm^3
• Polarizability: 23.088747 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.659

Product Information

• Purity: 95%