2-amino-2-(4-methoxyphenyl)acetic acid hydrochloride

• ChemBase ID: 811735
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: Cl.C(C(=O)O)(c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)C(C(=O)O)N.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c1-13-7-4-2-6(3-5-7)8(10)9(11)12;/h2-5,8H,10H2,1H3,(H,11,12);1H
• InChIKey: WDELKJOVNVBXIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-methoxyphenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(4-methoxyphenyl)acetic acid hydrochloride
• Synonyms: 2-AMINO-2-(4-METHOXYPHENYL)ACETIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 19789-59-4

CALCULATED PROPERTIES

• Acid pKa: 1.8469644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6307771
• LogD (pH = 7.4): -1.6451279
• Log P: -1.6308222
• Molar Refractivity: 46.8245 cm^3
• Polarizability: 18.578379 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%