methyl 2-amino-2-methylpropanoate hydrochloride

• ChemBase ID: 55734
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(=O)(C(N)(C)C)OC.Cl
• Canonical SMILES: COC(=O)C(N)(C)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-5(2,6)4(7)8-3;/h6H2,1-3H3;1H
• InChIKey: NVWZNEDLYYLQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-methylpropanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-methylpropanoate hydrochloride
• Synonyms: Methyl 2-methylalaninate hydrochloride; α-Aminoisobutyric acid methyl ester hydrochloride; Methyl α-aminoisobutyrate hydrochloride; H-Aib-OMe.HCl; Methyl 2-aminoisobutyrate hydrochloride; 2-Aminoisobutyric acid methyl ester hydrochloride; methyl 2-amino-2-methylpropanoate hydrochloride; 2-氨基异丁酸甲酯盐酸盐

Database IDs

• CAS Number: 15028-41-8
• MDL Number: MFCD00214247
• PubChem SID: 24891362; 162060497
• PubChem CID: 13258034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0510647
• LogD (pH = 7.4): -0.40876052
• Log P: -5.1372666E-5
• Molar Refractivity: 29.9797 cm^3
• Polarizability: 12.24825 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C; ca 185°C dec.
• Hydrophobicity(logP): 0.31

Safety Information

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

Product Information

• Purity: 95%; 98%; 99%