azepane

• ChemBase ID: 89098
• Molecular Formular: C6H13N
• Molecular Mass: 99.17412
• Monoisotopic Mass: 99.10479942
• SMILES: N1CCCCCC1
• Canonical SMILES: C1CCCCNC1
• InChI: InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
• InChIKey: ZSIQJIWKELUFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepane
• IUPAC Traditional name: hexamethyleneimine
• Synonyms: Hexahydro-1H-azepine; Homopiperidine; Hexamethyleneimine; Azepane; 1-Azacycloheptane; Azacycloheptane; Azepan; Azepane; G 0; NSC 16236; Perhydroazepine; Hexamethylenimine; Hexamethyleneimine; HEXAMETHYLENEIMINE; Hexahydroazepine; 环亚胺己烷; 六氢-1H-氮杂卓; 高哌啶; 环己亚胺

Database IDs

• CAS Number: 111-49-9
• EC Number: 203-875-9
• MDL Number: MFCD00006934
• Beilstein Number: 1084
• PubChem SID: 24895424; 162075983
• PubChem CID: 8119
• CHEBI ID: 32616
• Chemspider ID: 7828
• Wikipedia Title: Azepane

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1347694
• LogD (pH = 7.4): -1.8487127
• Log P: 1.1020564
• Molar Refractivity: 31.4364 cm^3
• Polarizability: 12.598926 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -37°C; -37°C
• Boiling Point: 138 °C/749 mmHg(lit.); 138°C/749mm; 138-139°C; 142.666 °C
• Flash Point: 18 °C; 18°C; 18.333 °C; 22°C(71°F); 64.4 °F
• Density: 0.825 g/cm^3; 0.88 g/ml; 0.88 g/mL at 25 °C(lit.); 0.880
• Refractive Index: 1.4660; n20/D 1.466(lit.); n20/D 1.467
• Vapor Pressure: 7.4 mmHg ( 21.1 °C)

Safety Information

• Storage Warning: Very Toxic/Highly Flammable/Corrosive
• RTECS: CM3150000
• European Hazard Symbols: Corrosive (C); Flammable (F); Toxic (T); X
• UN Number: 2493; UN2493
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-20/21/22-34; 11-20-25-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300-H314-H331; H225-H301-H311-H332-H314-H318
• GHS Precautionary statements: P210-P261-P264-P280-P301 + P310-P305 + P351 + P338; P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2493 3/PG 2

Product Information

• Purity: ≥97.0% (GC); 98+%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H13N

DETAILS

MP Biomedicals - 05207573

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157359

(Homopiperidine)
1 ml = approx. 0.88 g

Sigma Aldrich - H10401

Packaging
25, 100, 500 mL in glass bottle

Toronto Research Chemicals - H294235

A degradation product of herbicide Molinate in pot soil and rice plants.

REFERENCES

• Kriek, E., et al.: Biochemistry, 6, 177 (1967)
• Farmer, P., et al.: Toxicol. Lett., 149, 3 (1967)
• Gyorffy, E., et al.: Carcinogenesis, 25, 1201 (1967)