4-{[(2-methylphenyl)methyl]amino}butanoic acid hydrochloride

• ChemBase ID: 260095
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(=O)(O)CCCNCc1c(C)cccc1.Cl
• Canonical SMILES: OC(=O)CCCNCc1ccccc1C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-10-5-2-3-6-11(10)9-13-8-4-7-12(14)15;/h2-3,5-6,13H,4,7-9H2,1H3,(H,14,15);1H
• InChIKey: BSNCLHDNAHMWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-methylphenyl)methyl]amino}butanoic acid hydrochloride
• IUPAC Traditional name: 4-{[(2-methylphenyl)methyl]amino}butanoic acid hydrochloride
• Synonyms: 4-{[(2-methylphenyl)methyl]amino}butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12197116
• PubChem SID: 164316005
• PubChem CID: 45791495

CALCULATED PROPERTIES

• Acid pKa: 4.492489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45597443
• LogD (pH = 7.4): -0.42377394
• Log P: -0.42390174
• Molar Refractivity: 59.8862 cm^3
• Polarizability: 23.332386 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.118

Product Information

• Purity: 95%