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

• ChemBase ID: 286692
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1c(C(N)C(=O)OC)ccc(c1)O
• Canonical SMILES: COC(=O)C(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
• InChIKey: SZBDOFWNZVHVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37763-23-8
• MDL Number: MFCD07778088
• PubChem SID: 180672223
• PubChem CID: 4123006

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

Product Information

• Purity: 95+%