methyl 2-amino-2-methylpentanoate hydrochloride

• ChemBase ID: 255179
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(C(N)(CCC)C)OC.Cl
• Canonical SMILES: CCCC(C(=O)OC)(N)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-4-5-7(2,8)6(9)10-3;/h4-5,8H2,1-3H3;1H
• InChIKey: XSNOQUIJVLFACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-methylpentanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-methylpentanoate hydrochloride
• Synonyms: methyl 2-amino-2-methylpentanoate hydrochloride

Database IDs

• MDL Number: MFCD09971471
• PubChem SID: 164311089
• PubChem CID: 42950514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1351699
• LogD (pH = 7.4): 0.5221102
• Log P: 0.9670397
• Molar Refractivity: 39.1047 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%