methyl 2-amino-2-methyl-3-phenylpropanoate hydrochloride

• ChemBase ID: 151638
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: CC(Cc1ccccc1)(C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)C(Cc1ccccc1)(N)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-11(12,10(13)14-2)8-9-6-4-3-5-7-9;/h3-7H,8,12H2,1-2H3;1H
• InChIKey: VUYGLGCVKCLWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-methyl-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-methyl-3-phenylpropanoate hydrochloride
• Synonyms: (±)-Methyl 2-amino-2-methyl-3-phenylpropionate hydrochloride; α-Methyl-DL-phenylalanine methyl ester hydrochloride; (±)-2-氨基-2-甲基-3-苯基丙酸甲酯 盐酸盐; α-甲基-DL-苯丙氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 64665-60-7
• MDL Number: MFCD00237767
• Beilstein Number: 3712336
• PubChem SID: 24885697; 162245789
• PubChem CID: 13018897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.052343026
• LogD (pH = 7.4): 1.4358083
• Log P: 1.656275
• Molar Refractivity: 54.5987 cm^3
• Polarizability: 21.825178 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-143 °C

Safety Information

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

Product Information

• Purity: ≥98.0% (DCF)
• Empirical Formula (Hill Notation): C11H15NO2 · HCl

DETAILS

Sigma Aldrich - 68628

Packaging
1 g in glass bottle