2-(azocan-1-yl)acetic acid

• ChemBase ID: 59256
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CC(=O)O)CCCCCCC1
• Canonical SMILES: OC(=O)CN1CCCCCCC1
• InChI: InChI=1S/C9H17NO2/c11-9(12)8-10-6-4-2-1-3-5-7-10/h1-8H2,(H,11,12)
• InChIKey: ACPZBHLMRDYFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 805180-08-9
• MDL Number: MFCD08691614
• PubChem SID: 162064019
• PubChem CID: 42546222

CALCULATED PROPERTIES

• Acid pKa: 2.0402598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3230736
• LogD (pH = 7.4): -1.3231317
• Log P: -1.322993
• Molar Refractivity: 47.4167 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false