1,4-diazepane

• ChemBase ID: 68047
• Molecular Formular: C5H12N2
• Molecular Mass: 100.16218
• Monoisotopic Mass: 100.10004839
• SMILES: N1CCNCCC1
• Canonical SMILES: C1CNCCNC1
• InChI: InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2
• InChIKey: FQUYSHZXSKYCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazepane
• IUPAC Traditional name: 1H-1,4-diazepine, hexahydro-
• Synonyms: Homopiperazine; 2,3,4,5,6,7-Hexahydro-1H-1,4-diazepine; Homopiperazine; Hexahydro-1,4-diazepine; 1,4-Diazacycloheptane; 1,4-diazepane; 1,4-Diazepane; Homopiperazine 97%; 1,4-二氮杂环庚烷; 2,3,4,5,6,7-六氢-1H-1,4-二氮杂卓; 高哌嗪

Database IDs

• CAS Number: 505-66-8
• EC Number: 208-016-1
• MDL Number: MFCD00006933
• Beilstein Number: 102711
• PubChem SID: 162033779; 24895473; 24878107
• PubChem CID: 68163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.747116
• LogD (pH = 7.4): -3.6982186
• Log P: -0.6688471
• Molar Refractivity: 30.3142 cm^3
• Polarizability: 12.272833 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40 °C(lit.); 38-40°C; 38-41 °C; 38-44°C; 42-45°C
• Boiling Point: 168-170°C; 168-170°C; 169 °C(lit.); 169°C
• Flash Point: 141.8 °F; 61 °C; 61°C; 64.4°C; 64°C(147°F)
• Density: 0.95

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate, Store Under Nitrogen
• Storage Warning: Air Sensitive & Hygroscopic; Corrosive/Harmful/Hygroscopic/Air Sensitive/Store under Argon; IRRITANT
• RTECS: HM3850000
• European Hazard Symbols: Corrosive (C); Toxic (T); X
• UN Number: 1759; 3259; UN3259
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II; III
• Australian Hazchem: 2X
• Risk Statements: 21-34; R:27-34
• Safety Statements: 26-36/37/39-45; S:27/28-29-36/37/39-45
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H314; H314-H318-H312-H303
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2

Product Information

• Purity: ≥98.0% (NT); 95%; 95+%; 97%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C5H12N2

DETAILS

MP Biomedicals - 02157388

(1,4-Diazacycloheptane)

MP Biomedicals - 05205947

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H16604

Packaging
25 g in glass bottle