1-nitrosoazepane

• ChemBase ID: 132911
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1CCCN(CC1)N=O
• Canonical SMILES: O=NN1CCCCCC1
• InChI: InChI=1S/C6H12N2O/c9-7-8-5-3-1-2-4-6-8/h1-6H2
• InChIKey: UZMVSVHUTOAPTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitrosoazepane
• IUPAC Traditional name: N-nitrosohexamethyleneimine
• Synonyms: N-Nitrosohexamethyleneimine; 六氢-1-亚硝基氮杂卓; 六亚甲基亚硝胺

Database IDs

• CAS Number: 932-83-2
• EC Number: 213-258-6
• MDL Number: MFCD00467141
• PubChem SID: 162227188; 24897723
• PubChem CID: 13613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.333061
• LogD (pH = 7.4): 1.3335425
• Log P: 1.3335487
• Molar Refractivity: 36.7935 cm^3
• Polarizability: 13.534406 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 233 °C(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.497(lit.)

Safety Information

• RTECS: CM3325000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-22-36/37/38
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H335-H350
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - N5154

Biochem/physiol Actions
Mutagenic and carcinogenic.1 A trace-enrichment HPLC method has been developed for quantitating this compound as an impurity (to ppb levels) in tolazamide2, and potentially other pharmaceutical preparations.