3-(azocan-1-yl)propanoic acid hydrochloride

• ChemBase ID: 33546
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: C(=O)(CCN1CCCCCCC1)O.Cl
• Canonical SMILES: OC(=O)CCN1CCCCCCC1.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c12-10(13)6-9-11-7-4-2-1-3-5-8-11;/h1-9H2,(H,12,13);1H
• InChIKey: GOWQTWBVDFLXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(azocan-1-yl)propanoic acid hydrochloride
• Synonyms: 3-Azocan-1-ylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12026859
• PubChem SID: 160996853
• PubChem CID: 46736926

CALCULATED PROPERTIES

• Acid pKa: 4.048396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0983381
• LogD (pH = 7.4): -1.0862793
• Log P: -1.0863549
• Molar Refractivity: 52.1161 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false