3-(dimethylamino)butanoic acid hydrochloride

• ChemBase ID: 33312
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(C(=O)O)C(N(C)C)C.Cl
• Canonical SMILES: CC(N(C)C)CC(=O)O.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-5(7(2)3)4-6(8)9;/h5H,4H2,1-3H3,(H,8,9);1H
• InChIKey: ZFJBEKTVAWXJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)butanoic acid hydrochloride
• IUPAC Traditional name: 3-(dimethylamino)butanoic acid hydrochloride
• Synonyms: 3-(Dimethylamino)butanoic acid hydrochloride; 3-(Dimethylamino)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11696435
• PubChem SID: 160996619
• PubChem CID: 44118482

CALCULATED PROPERTIES

• Acid pKa: 4.00798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4182575
• LogD (pH = 7.4): -2.4087539
• Log P: -2.4079008
• Molar Refractivity: 35.1909 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H14ClNO2

DETAILS

Sigma Aldrich - CBR00883

Other Notes
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Legal Information
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