methyl (2R)-2-amino-2-(4-hydroxyphenyl)acetate

• ChemBase ID: 69408
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)([C@@H](c1ccc(cc1)O)N)OC
• Canonical SMILES: COC(=O)[C@@H](c1ccc(cc1)O)N
• InChI: InChI=1S/C9H11NO3/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8,11H,10H2,1H3/t8-/m1/s1
• InChIKey: SZBDOFWNZVHVGR-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-2-(4-hydroxyphenyl)acetate
• IUPAC Traditional name: methyl (2R)-2-amino-2-(4-hydroxyphenyl)acetate
• Synonyms: Methyl D-(-)-4-hydroxyphenylglycinate

Database IDs

• CAS Number: 37763-23-8
• PubChem SID: 162035134
• PubChem CID: 11298312

CALCULATED PROPERTIES

• Acid pKa: 9.477415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5829159
• LogD (pH = 7.4): 0.54982513
• Log P: 0.63128257
• Molar Refractivity: 47.1113 cm^3
• Polarizability: 18.755611 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%