ethyl 3-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 69168
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(CC(C)(C)N)OCC.Cl
• Canonical SMILES: CCOC(=O)CC(N)(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-4-10-6(9)5-7(2,3)8;/h4-5,8H2,1-3H3;1H
• InChIKey: HFBJSIGXRKAYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: ethyl 3-amino-3-methylbutanoate hydrochloride
• Synonyms: Ethyl 3-amino-3-methylbutanoate hydrochloride

Database IDs

• CAS Number: 85532-40-7
• MDL Number: MFCD11844787
• PubChem SID: 162034897
• PubChem CID: 15578558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7180457
• LogD (pH = 7.4): -1.9790056
• Log P: 0.2893909
• Molar Refractivity: 39.2775 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%