4-(dimethylcarbamoyl)butanoic acid

• ChemBase ID: 51179
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(N(C)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N(C)C
• InChI: InChI=1S/C7H13NO3/c1-8(2)6(9)4-3-5-7(10)11/h3-5H2,1-2H3,(H,10,11)
• InChIKey: IFPUIUKCHWNXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylcarbamoyl)butanoic acid
• IUPAC Traditional name: 4-(dimethylcarbamoyl)butanoic acid
• Synonyms: 5-(Dimethylamino)-5-oxopentanoic acid; 4-(dimethylcarbamoyl)butanoic acid

Database IDs

• CAS Number: 151675-59-1
• MDL Number: MFCD11188290
• PubChem SID: 162055942
• PubChem CID: 21728907

CALCULATED PROPERTIES

• Acid pKa: 4.5914397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.271577
• LogD (pH = 7.4): -3.0471401
• Log P: -0.3135048
• Molar Refractivity: 39.7536 cm^3
• Polarizability: 15.423447 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.309

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%