azepan-4-ol

• ChemBase ID: 117871
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1CCC(O)CCC1
• Canonical SMILES: OC1CCNCCC1
• InChI: InChI=1S/C6H13NO/c8-6-2-1-4-7-5-3-6/h6-8H,1-5H2
• InChIKey: JKYGZQCMFANMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepan-4-ol
• IUPAC Traditional name: azepan-4-ol
• Synonyms: 4-azepanol; azepan-4-ol hydrochloride; AZEPAN-4-OL

Database IDs

• CAS Number: 39888-51-2
• MDL Number: MFCD11053644; MFCD04038479
• PubChem SID: 162089850
• PubChem CID: 5149746

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

Physical Property

• Partition Coefficient: 0.3

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl