1-methyl-1,4-diazepane

• ChemBase ID: 63184
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: N1(C)CCNCCC1
• Canonical SMILES: CN1CCNCCC1
• InChI: InChI=1S/C6H14N2/c1-8-5-2-3-7-4-6-8/h7H,2-6H2,1H3
• InChIKey: FXHRAKUEZPSMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,4-diazepane
• IUPAC Traditional name: N-methylhomopiperazine
• Synonyms: 1-Methyl-1,4-diazepane; 1-Methylhomopiperazine; N-MethylhoMopiperazine; Hexahydro-1-methyl-1H-1,4-diazepine; 1-Methylhomopiperazine; 六氢-1-甲基-1H-1,4-二氮杂卓; N-甲基高哌嗪

Database IDs

• CAS Number: 4318-37-0
• MDL Number: MFCD00059810
• PubChem SID: 24851201; 162028923
• PubChem CID: 228349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.4890304
• LogD (pH = 7.4): -3.3387485
• Log P: -0.28579915
• Molar Refractivity: 35.6089 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-75 °C/35 mmHg(lit.); 74-75°C/35mm
• Flash Point: 113 °F; 45 °C
• Density: 0.918 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-22-34
• Safety Statements: 16-26-27-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

Product Information

• Purity: >95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H14N2

DETAILS

Sigma Aldrich - 186090

Packaging
5, 25 mL in glass bottle