2-[(2-hydroxyethyl)(methyl)amino]-2-phenylacetic acid hydrochloride

• ChemBase ID: 269443
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(=O)(C(N(CCO)C)c1ccccc1)O.Cl
• Canonical SMILES: OCCN(C(c1ccccc1)C(=O)O)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-12(7-8-13)10(11(14)15)9-5-3-2-4-6-9;/h2-6,10,13H,7-8H2,1H3,(H,14,15);1H
• InChIKey: KZYWHQRNFZIXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)(methyl)amino]-2-phenylacetic acid hydrochloride
• IUPAC Traditional name: [(2-hydroxyethyl)(methyl)amino](phenyl)acetic acid hydrochloride
• Synonyms: 2-[(2-hydroxyethyl)(methyl)amino]-2-phenylacetic acid hydrochloride

Database IDs

• MDL Number: MFCD17167136
• PubChem SID: 164325353
• PubChem CID: 50988481

CALCULATED PROPERTIES

• Polarizability: 22.195238 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 1.5495424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8140445
• LogD (pH = 7.4): -1.8193517
• Log P: -1.814085
• Molar Refractivity: 56.7229 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.565

Product Information

• Purity: 95%