azepane-2-carboxylic acid hydrochloride

• ChemBase ID: 277575
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(=O)(C1NCCCCC1)O.Cl
• Canonical SMILES: OC(=O)C1CCCCCN1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c9-7(10)6-4-2-1-3-5-8-6;/h6,8H,1-5H2,(H,9,10);1H
• InChIKey: ZLLUTYACBSEHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepane-2-carboxylic acid hydrochloride
• IUPAC Traditional name: azepane-2-carboxylic acid hydrochloride
• Synonyms: azepane-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD00457601
• PubChem SID: 164333485
• PubChem CID: 2827793

CALCULATED PROPERTIES

• Acid pKa: 2.1577961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6795607
• LogD (pH = 7.4): -1.679605
• Log P: -1.6794542
• Molar Refractivity: 37.2663 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -1.295

Product Information

• Purity: 95%