4-carbamoylbutanoic acid

• ChemBase ID: 33183
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(=O)(N)CCCC(=O)O
• Canonical SMILES: NC(=O)CCCC(=O)O
• InChI: InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)
• InChIKey: GTFMAONWNTUZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoylbutanoic acid
• IUPAC Traditional name: glutaramic acid
• Synonyms: 5-Amino-5-oxopentanoic acid; 4-carbamoylbutanoic acid; 5-Amino-5-oxopentanoic acid

Database IDs

• CAS Number: 25335-74-4
• MDL Number: MFCD08693400
• PubChem SID: 160996490
• PubChem CID: 168356

CALCULATED PROPERTIES

• Acid pKa: 4.3600554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9294134
• LogD (pH = 7.4): -3.6793272
• Log P: -0.7608569
• Molar Refractivity: 29.9602 cm^3
• Polarizability: 11.793255 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -0.861

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H9NO3

DETAILS

Sigma Aldrich - CBR00275

Other Notes
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Legal Information
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