2-(2-oxoazocan-1-yl)acetic acid

• ChemBase ID: 258889
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)CCCCCC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCCCCCC1=O
• InChI: InChI=1S/C9H15NO3/c11-8-5-3-1-2-4-6-10(8)7-9(12)13/h1-7H2,(H,12,13)
• InChIKey: LCYQGLJBTMBDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxoazocan-1-yl)acetic acid
• IUPAC Traditional name: (2-oxoazocan-1-yl)acetic acid
• Synonyms: 2-(2-oxoazocan-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09803625
• PubChem SID: 164314799
• PubChem CID: 18070370

CALCULATED PROPERTIES

• Acid pKa: 4.1348214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92480695
• LogD (pH = 7.4): -2.6209774
• Log P: 0.45575607
• Molar Refractivity: 47.0422 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.317

Product Information

• Purity: 95%