methyl 2-amino-2-(3-hydroxyphenyl)acetate hydrochloride

• ChemBase ID: 244351
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: C(=O)(C(c1cc(O)ccc1)N)OC.Cl
• Canonical SMILES: COC(=O)C(c1cccc(c1)O)N.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c1-13-9(12)8(10)6-3-2-4-7(11)5-6;/h2-5,8,11H,10H2,1H3;1H
• InChIKey: QHOGBTIFQCZFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(3-hydroxyphenyl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-(3-hydroxyphenyl)acetate hydrochloride
• Synonyms: methyl 2-amino-2-(3-hydroxyphenyl)acetate hydrochloride

Database IDs

• MDL Number: MFCD22628509
• PubChem SID: 164300261
• PubChem CID: 71757485

CALCULATED PROPERTIES

• Acid pKa: 9.375284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26066515
• LogD (pH = 7.4): 0.59075946
• Log P: 0.63128257
• Molar Refractivity: 47.1113 cm^3
• Polarizability: 18.75565 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.11

Product Information

• Purity: 95%