2-(diethylamino)butanoic acid hydrochloride

• ChemBase ID: 276306
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: C(=O)(C(N(CC)CC)CC)O.Cl
• Canonical SMILES: CCN(C(C(=O)O)CC)CC.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-4-7(8(10)11)9(5-2)6-3;/h7H,4-6H2,1-3H3,(H,10,11);1H
• InChIKey: LKVZCYZTPHWNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)butanoic acid hydrochloride
• IUPAC Traditional name: 2-(diethylamino)butanoic acid hydrochloride
• Synonyms: 2-(diethylamino)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD19382129
• PubChem SID: 164332216
• PubChem CID: 54594122

CALCULATED PROPERTIES

• Acid pKa: 2.1568794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2576724
• LogD (pH = 7.4): -1.2576716
• Log P: -1.2575649
• Molar Refractivity: 44.5878 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.025

Product Information

• Purity: 95%