2-(dimethylamino)butanoic acid hydrochloride

• ChemBase ID: 239362
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(C(N(C)C)CC)O.Cl
• Canonical SMILES: CCC(C(=O)O)N(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4-5(6(8)9)7(2)3;/h5H,4H2,1-3H3,(H,8,9);1H
• InChIKey: LYVKSKAVQYPYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378729
• PubChem SID: 164295272
• PubChem CID: 71756398

CALCULATED PROPERTIES

• Acid pKa: 2.04912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9707175
• LogD (pH = 7.4): -1.9711655
• Log P: -1.970646
• Molar Refractivity: 35.0906 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.083

Product Information

• Purity: 95%