methyl 4-amino-4-methylpentanoate hydrochloride

• ChemBase ID: 274151
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(CCC(N)(C)C)OC.Cl
• Canonical SMILES: COC(=O)CCC(N)(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-7(2,8)5-4-6(9)10-3;/h4-5,8H2,1-3H3;1H
• InChIKey: LPENIJURBSQBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-4-methylpentanoate hydrochloride
• IUPAC Traditional name: methyl 4-amino-4-methylpentanoate hydrochloride
• Synonyms: methyl 4-amino-4-methylpentanoate hydrochloride

Database IDs

• MDL Number: MFCD18785616
• PubChem SID: 164330061
• PubChem CID: 54593043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8085766
• LogD (pH = 7.4): -2.606433
• Log P: 0.22124413
• Molar Refractivity: 39.2839 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: 98 - 100°C
• Hydrophobicity(logP): 0.659

Product Information

• Purity: 95%