2-(azepan-1-yl)acetic acid hydrochloride

• ChemBase ID: 15579
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C1CCCN(CC1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)CN1CCCCCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c10-8(11)7-9-5-3-1-2-4-6-9;/h1-7H2,(H,10,11);1H
• InChIKey: QGYTWDVBEFUSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: azepan-1-ylacetic acid hydrochloride
• Synonyms: Azepan-1-ylacetic acid hydrochloride

Database IDs

• MDL Number: MFCD06799763
• PubChem SID: 160978886
• PubChem CID: 43810773

CALCULATED PROPERTIES

• Acid pKa: 1.9668888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7675767
• LogD (pH = 7.4): -1.7677177
• Log P: -1.7675112
• Molar Refractivity: 42.8157 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72°C
• Hydrophobicity(logP): -0.736

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%