methyl 5-amino(3,3,4,4-2H4)pentanoate hydrochloride

• ChemBase ID: 160386
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: NCCCCC(=O)OC.Cl
• Canonical SMILES: NCCCCC(=O)OC.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-9-6(8)4-2-3-5-7;/h2-5,7H2,1H3;1H
• InChIKey: FAKIZCQRTPAOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino(3,3,4,4-^2H₄)pentanoate hydrochloride
• IUPAC Traditional name: methyl 5-amino(3,3,4,4-^2H₄)pentanoate hydrochloride
• Synonyms: 5-Aminovaleic Acid Methyl Ester Hydrochloride-d4; Methyl 5-Aminopentanoate Hydrochloride-d4; 5-Aminopentanoic Acid Methyl Ester Hydrochloride-d4

Database IDs

• PubChem SID: 162254521
• PubChem CID: 46780326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.055318
• LogD (pH = 7.4): -2.6352773
• Log P: -0.031338893
• Molar Refractivity: 34.8279 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - A618982

An intermediate in the preparation of labelled Tianeptine metabolites

REFERENCES

• Assefa, H., et al.: Bioorg. Med. Chem. Lett., 9, 1889 (1999)
• Villar, R., et al.: Bioorg. Med. Chem., 12, 963 (1999)
• Elsinghorst, P., et al.: J. Med. Chem., 49, 7540 (1999)