3-(2-oxoazepan-1-yl)propanoic acid

• ChemBase ID: 71693
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C1CCN(C(=O)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C9H15NO3/c11-8-4-2-1-3-6-10(8)7-5-9(12)13/h1-7H2,(H,12,13)
• InChIKey: LVIWUACEPGXDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxoazepan-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxoazepan-1-yl)propanoic acid
• Synonyms: 3-(2-Oxoazepan-1-yl)propanoic acid; 3-(2-Oxoazepan-1-yl)propanoic acid

Database IDs

• CAS Number: 505026-81-3
• MDL Number: MFCD08059810
• PubChem SID: 162037135
• PubChem CID: 16781789

CALCULATED PROPERTIES

• Acid pKa: 4.5458584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7505614
• LogD (pH = 7.4): -2.5233412
• Log P: 0.24820015
• Molar Refractivity: 47.1406 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Empirical Formula (Hill Notation): C9H15NO3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - CBR00470

Other Notes
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Legal Information
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