azepan-4-one hydrochloride

• ChemBase ID: 67450
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: N1CCC(=O)CCC1.Cl
• Canonical SMILES: O=C1CCNCCC1.Cl
• InChI: InChI=1S/C6H11NO.ClH/c8-6-2-1-4-7-5-3-6;/h7H,1-5H2;1H
• InChIKey: WFTRLIZPJMFJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepan-4-one hydrochloride
• IUPAC Traditional name: azepan-4-one hydrochloride
• Synonyms: 4-Perhydroazepinone hydrochloride; Perhydroazepin-4-one hydrochloride; Azepan-4-one hydrochloride; 4-Azepanone hydrochloride; 4-Oxohomopiperidine hydrochloride; Hexahydro-4H-azepin-4-one hydrochloride; Hexahydro-4-azepinone hydrochloride; 4-perhydroazepinone hydrochloride azepane-4-one hydrochloride hexahydro-azepin-4-one; hydrochloride

Database IDs

• CAS Number: 50492-22-3; 105416-56-6
• MDL Number: MFCD02183487
• PubChem SID: 162033185
• PubChem CID: 22021728

CALCULATED PROPERTIES

• Acid pKa: 18.190212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8405573
• LogD (pH = 7.4): -1.2367609
• Log P: 0.07874606
• Molar Refractivity: 31.9238 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: Yellow Solid
• Melting Point: 176-181 °C
• Flash Point: 152 °C; 305.6 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-37/38-41
• Safety Statements: 26-36/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H11NO · HCl

DETAILS

Sigma Aldrich - 737402

Packaging
1 g in glass bottle