2-(dimethylamino)pentanoic acid

• ChemBase ID: 242399
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(C(N(C)C)CCC)O
• Canonical SMILES: CCCC(C(=O)O)N(C)C
• InChI: InChI=1S/C7H15NO2/c1-4-5-6(7(9)10)8(2)3/h6H,4-5H2,1-3H3,(H,9,10)
• InChIKey: HVNMCCPQUIEPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12064814
• PubChem SID: 164298309
• PubChem CID: 17883462

CALCULATED PROPERTIES

• Acid pKa: 2.1215343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5260332
• LogD (pH = 7.4): -1.52647
• Log P: -1.5259461
• Molar Refractivity: 39.6916 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.554

Product Information

• Purity: 95%