azepan-4-ol hydrochloride

• ChemBase ID: 289851
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: OC1CCNCCC1.Cl
• Canonical SMILES: OC1CCNCCC1.Cl
• InChI: InChI=1S/C6H13NO.ClH/c8-6-2-1-4-7-5-3-6;/h6-8H,1-5H2;1H
• InChIKey: UQYAGKOXTPXDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepan-4-ol hydrochloride
• IUPAC Traditional name: azepan-4-ol hydrochloride
• Synonyms: Azepan-4-ol hydrochloride

Database IDs

• CAS Number: 1159823-34-3
• PubChem SID: 180675382
• PubChem CID: 53401279

CALCULATED PROPERTIES

• Acid pKa: 15.218929
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5813255
• LogD (pH = 7.4): -2.9576173
• Log P: -0.3574562
• Molar Refractivity: 33.0623 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%