3-(diethylcarbamoyl)propanoic acid

• ChemBase ID: 236582
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(N(CC)CC)CCC(=O)O
• Canonical SMILES: CCN(C(=O)CCC(=O)O)CC
• InChI: InChI=1S/C8H15NO3/c1-3-9(4-2)7(10)5-6-8(11)12/h3-6H2,1-2H3,(H,11,12)
• InChIKey: XILORGWKMLOGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylcarbamoyl)propanoic acid
• IUPAC Traditional name: N,N-diethyl succinamic acid
• Synonyms: 3-(diethylcarbamoyl)propanoic acid

Database IDs

• MDL Number: MFCD00009612
• PubChem SID: 164292492
• PubChem CID: 15205

CALCULATED PROPERTIES

• Acid pKa: 4.6701694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93335265
• LogD (pH = 7.4): -2.7111554
• Log P: -0.04445754
• Molar Refractivity: 44.6498 cm^3
• Polarizability: 17.246698 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.476

Product Information

• Purity: 95%