2-(azocan-1-yl)-2-oxoacetic acid

• ChemBase ID: 37680
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(=O)(N1CCCCCCC1)C(=O)O
• Canonical SMILES: O=C(C(=O)O)N1CCCCCCC1
• InChI: InChI=1S/C9H15NO3/c11-8(9(12)13)10-6-4-2-1-3-5-7-10/h1-7H2,(H,12,13)
• InChIKey: GOSNZTMEKBYIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azocan-1-yl)-2-oxoacetic acid
• IUPAC Traditional name: azocan-1-yl(oxo)acetic acid
• Synonyms: Azocan-1-yl(oxo)acetic acid

Database IDs

• CAS Number: 1142202-56-9
• MDL Number: MFCD12028233
• PubChem SID: 161000987
• PubChem CID: 25220599

CALCULATED PROPERTIES

• Acid pKa: 3.376939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0420972
• LogD (pH = 7.4): -2.3042471
• Log P: 1.1161615
• Molar Refractivity: 47.3982 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false