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

• ChemBase ID: 244726
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(=O)(CCC(c1ccc(cc1)OC)N)O.Cl
• Canonical SMILES: COc1ccc(cc1)C(CCC(=O)O)N.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14;/h2-5,10H,6-7,12H2,1H3,(H,13,14);1H
• InChIKey: YRDCMFROILVZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-(4-methoxyphenyl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-amino-4-(4-methoxyphenyl)butanoic acid hydrochloride
• Synonyms: 4-amino-4-(4-methoxyphenyl)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22741237
• PubChem SID: 164300636
• PubChem CID: 71757574

CALCULATED PROPERTIES

• Acid pKa: 3.8262527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2652937
• LogD (pH = 7.4): -1.2595825
• Log P: -1.2586662
• Molar Refractivity: 56.2038 cm^3
• Polarizability: 22.251286 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): -1.352

Product Information

• Purity: 95%