3-[2-(azepan-1-yl)ethoxy]benzoic acid hydrochloride

• ChemBase ID: 31877
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: C(=O)(c1cc(OCCN2CCCCCC2)ccc1)O.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)OCCN1CCCCCC1.Cl
• InChI: InChI=1S/C15H21NO3.ClH/c17-15(18)13-6-5-7-14(12-13)19-11-10-16-8-3-1-2-4-9-16;/h5-7,12H,1-4,8-11H2,(H,17,18);1H
• InChIKey: ZBBXIHVLTGFUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azepan-1-yl)ethoxy]benzoic acid hydrochloride
• IUPAC Traditional name: 3-[2-(azepan-1-yl)ethoxy]benzoic acid hydrochloride
• Synonyms: 3-(2-Azepan-1-yl-ethoxy)-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD11506629
• PubChem SID: 160995184
• PubChem CID: 45920381

CALCULATED PROPERTIES

• Acid pKa: 3.6315885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05171959
• LogD (pH = 7.4): 0.052343216
• Log P: 0.054909453
• Molar Refractivity: 74.5395 cm^3
• Polarizability: 28.857767 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false