4-(diethylamino)but-3-ynoic acid

• ChemBase ID: 107142
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: CCN(CC)C#CCC(=O)O
• Canonical SMILES: CCN(C#CCC(=O)O)CC
• InChI: InChI=1S/C8H13NO2/c1-3-9(4-2)7-5-6-8(10)11/h3-4,6H2,1-2H3,(H,10,11)
• InChIKey: LMJVZBUHZIQDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)but-3-ynoic acid
• IUPAC Traditional name: 4-(diethylamino)but-3-ynoic acid
• Synonyms: DIETHYLAMINO-3-BUTYRATE

Database IDs

• PubChem SID: 162106078
• PubChem CID: 25021531

CALCULATED PROPERTIES

• Acid pKa: 3.9391072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.317279
• LogD (pH = 7.4): -2.3150792
• Log P: -2.3113575
• Molar Refractivity: 42.5388 cm^3
• Polarizability: 16.0379 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202719

MP Biomedicals Rare Chemical collection