methyl 3-amino-2,2-dimethylpropanoate hydrochloride

• ChemBase ID: 43444
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(C(=O)OC)(CN)(C)C.Cl
• Canonical SMILES: NCC(C(=O)OC)(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-6(2,4-7)5(8)9-3;/h4,7H2,1-3H3;1H
• InChIKey: PHPVVUDRVIMHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2,2-dimethylpropanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2,2-dimethylpropanoate hydrochloride
• Synonyms: Methyl 3-amino-2,2-dimethylpropanoate hydrochloride

Database IDs

• CAS Number: 177269-37-3
• MDL Number: MFCD10758092
• PubChem SID: 162048207
• PubChem CID: 43811190

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6365561
• LogD (pH = 7.4): -1.5820329
• Log P: 0.33443183
• Molar Refractivity: 34.5474 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C; 167 - 168 °C; 167-168°C
• Hydrophobicity(logP): 0.309

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%