benzyl 2-amino-2-methylpropanoate hydrochloride

• ChemBase ID: 142861
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: CC(C)(C(=O)OCc1ccccc1)N.Cl
• Canonical SMILES: O=C(C(N)(C)C)OCc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-11(2,12)10(13)14-8-9-6-4-3-5-7-9;/h3-7H,8,12H2,1-2H3;1H
• InChIKey: OXUUEIDXKLFLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-amino-2-methylpropanoate hydrochloride
• IUPAC Traditional name: benzyl 2-amino-2-methylpropanoate hydrochloride
• Synonyms: H-Aib-OBzl; 2-Methylalanine benzyl ester hydrochloride; Benzyl 2-amino-2-methylpropionate hydrochloride; Benzyl α-aminoisobutyrate hydrochloride; 2-甲基丙氨酸苄酯 盐酸盐; 苄基-2-氨基-2-甲基丙酸酯 盐酸盐; α-氨基异丁酸苄酯 盐酸盐

Database IDs

• CAS Number: 60421-20-7
• MDL Number: MFCD14155677
• Beilstein Number: 5149947
• PubChem SID: 162237087
• PubChem CID: 21415531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.32595685
• LogD (pH = 7.4): 1.3161474
• Log P: 1.7244217
• Molar Refractivity: 54.5923 cm^3
• Polarizability: 21.82144 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Compostion: carbon, 56.7-58.3%; nitrogen, 5.9-6.3%
• Empirical Formula (Hill Notation): C11H15NO2 · HCl

DETAILS

Sigma Aldrich - 726354

Packaging
1 g in glass bottle