hydrate methyl 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoate hydrochloride

• ChemBase ID: 104361
• Molecular Formular: C11H18ClNO4
• Molecular Mass: 263.71792
• Monoisotopic Mass: 263.09243574
• SMILES: O.Cl.COC(=O)C(C)(N)Cc1cc(O)ccc1
• Canonical SMILES: COC(=O)C(Cc1cccc(c1)O)(N)C.O.Cl
• InChI: InChI=1S/C11H15NO3.ClH.H2O/c1-11(12,10(14)15-2)7-8-4-3-5-9(13)6-8;;/h3-6,13H,7,12H2,1-2H3;1H;1H2
• InChIKey: GPQGEKMCOYNFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate methyl 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoate hydrochloride
• IUPAC Traditional name: hydrate methyl 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoate hydrochloride
• Synonyms: DL-2-Methyl-3-[3-hydroxy-phenyl]alanine methyl ester; α-METHYL-DL-m-TYROSINE METHYL ESTER

Database IDs

• CAS Number: 96687-21-7
• PubChem SID: 162093038
• PubChem CID: 44134828

CALCULATED PROPERTIES

• Acid pKa: 9.461351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33768594
• LogD (pH = 7.4): 1.136264
• Log P: 1.3527097
• Molar Refractivity: 56.5796 cm^3
• Polarizability: 22.433048 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155686

(DL-2-Methyl-3-[3-hydroxy- phenyl]alanine methyl ester) Hydrochloride Monohydrate Crystalline