1,4-oxazepane hydrochloride

• ChemBase ID: 24736
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: N1CCCOCC1.Cl
• Canonical SMILES: C1CNCCOC1.Cl
• InChI: InChI=1S/C5H11NO.ClH/c1-2-6-3-5-7-4-1;/h6H,1-5H2;1H
• InChIKey: LJRCWNIWOVZLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-oxazepane hydrochloride
• IUPAC Traditional name: 1,4-oxazepane hydrochloride
• Synonyms: Hexahydro-1,4-oxazepine hydrochloride; 1,4-Oxazepane hydrochloride; Homomorpholine hydrochloride; 1,4-Oxazepane hydrochloride; 盐酸高吗啉

Database IDs

• CAS Number: 178312-62-4
• MDL Number: MFCD02683070
• PubChem SID: 160988043
• PubChem CID: 23090214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.549002
• LogD (pH = 7.4): -2.61494
• Log P: -0.35141918
• Molar Refractivity: 28.6333 cm^3
• Polarizability: 11.428371 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-164°C
• Hydrophobicity(logP): -0.377

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%