ethyl 3-aminoheptanoate hydrochloride

• ChemBase ID: 143726
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: CCCCC(CC(=O)OCC)N.Cl
• Canonical SMILES: CCCCC(CC(=O)OCC)N.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-3-5-6-8(10)7-9(11)12-4-2;/h8H,3-7,10H2,1-2H3;1H
• InChIKey: QOBQEEZRHWOUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-aminoheptanoate hydrochloride
• IUPAC Traditional name: ethyl 3-aminoheptanoate hydrochloride
• Synonyms: Ethyl 3-aminoheptanoate hydrochloride

Database IDs

• MDL Number: MFCD13193894
• PubChem SID: 162237943
• PubChem CID: 53398865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5713266
• LogD (pH = 7.4): -0.6646784
• Log P: 1.4204739
• Molar Refractivity: 48.3653 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H20ClNO2

DETAILS

Sigma Aldrich - CBR00803

Other Notes
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Legal Information
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