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

• ChemBase ID: 131184
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: CC(Cc1cccc(c1)O)(C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)C(Cc1cccc(c1)O)(N)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-11(12,10(14)15-2)7-8-4-3-5-9(13)6-8;/h3-6,13H,7,12H2,1-2H3;1H
• InChIKey: OOBCZANIKTUOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoate hydrochloride
• Synonyms: DL-2-Methyl-3-(3-hydroxyphenyl)alanine methyl ester; α-Methyl-DL-m-tyrosine methyl ester hydrochloride monohydrate

Database IDs

• CAS Number: 96687-21-7
• MDL Number: MFCD00150332
• PubChem SID: 24897304; 162225462
• PubChem CID: 16219700

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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - M9006

Biochem/physiol Actions
α-Methyl-DL-m-tyrosine methyl ester hydrochloride monohydrate is a methyl ester analogue of β MPT.