4-amino-3-(4-methoxyphenyl)butanoic acid hydrochloride

• ChemBase ID: 23911
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(=O)(CC(c1ccc(cc1)OC)CN)O.Cl
• Canonical SMILES: NCC(c1ccc(cc1)OC)CC(=O)O.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-15-10-4-2-8(3-5-10)9(7-12)6-11(13)14;/h2-5,9H,6-7,12H2,1H3,(H,13,14);1H
• InChIKey: ZQQMLSPLWKGKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(4-methoxyphenyl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-amino-3-(4-methoxyphenyl)butanoic acid hydrochloride
• Synonyms: 4-Amino-3-(4-methoxy-phenyl)-butyric acid hydrochloride

Database IDs

• MDL Number: MFCD09997541
• PubChem SID: 160987218
• PubChem CID: 46735883

CALCULATED PROPERTIES

• Acid pKa: 4.076688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5564656
• LogD (pH = 7.4): -1.5448295
• Log P: -1.54417
• Molar Refractivity: 56.4876 cm^3
• Polarizability: 22.253117 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false