ethyl 5-aminopentanoate hydrochloride

• ChemBase ID: 69413
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(CCCCN)OCC.Cl
• Canonical SMILES: NCCCCC(=O)OCC.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-2-10-7(9)5-3-4-6-8;/h2-6,8H2,1H3;1H
• InChIKey: JELXJZASXLHKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-aminopentanoate hydrochloride
• IUPAC Traditional name: ethyl 5-aminopentanoate hydrochloride
• Synonyms: Ethyl 5-aminovalerate hydrochloride

Database IDs

• CAS Number: 29840-57-1
• MDL Number: MFCD12546205
• PubChem SID: 162035139
• PubChem CID: 16094861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6985102
• LogD (pH = 7.4): -2.2784693
• Log P: 0.32546905
• Molar Refractivity: 39.5765 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%