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

• ChemBase ID: 120112
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(=O)(CCNCc1ccc(cc1)OC)O.Cl
• Canonical SMILES: COc1ccc(cc1)CNCCC(=O)O.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-15-10-4-2-9(3-5-10)8-12-7-6-11(13)14;/h2-5,12H,6-8H2,1H3,(H,13,14);1H
• InChIKey: MLCVINVPPNMBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214465
• PubChem CID: 51051832

CALCULATED PROPERTIES

• Acid pKa: 3.3300998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3847849
• LogD (pH = 7.4): -1.3847041
• Log P: -1.3831899
• Molar Refractivity: 56.5532 cm^3
• Polarizability: 22.251728 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl