1-benzyl-1,4-diazepane

• ChemBase ID: 10219
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(CCNCCC1)Cc1ccccc1
• Canonical SMILES: N1CCCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H18N2/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14/h1-3,5-6,13H,4,7-11H2
• InChIKey: JTJTYCPQUOROFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,4-diazepane
• IUPAC Traditional name: 1-benzyl-1,4-diazepane
• Synonyms: 1-Benzyl(hexahydro)-1,4-diazepine; 1-Benzyl-1,4-diazepane; 1-Benzylhexahydro-1,4-diazepine; 1-Benzylhomopiperazine; 1-Benzyl-1,4-diazacycloheptane; N-Benzylhomopiperazine; 1-benzyl-1,4-diazepane; 1-Benzylhomopiperazine; 1-苄基-1,4-二氮杂环庚烷; N-苄基高哌嗪; 1-苄基高哌嗪

Database IDs

• CAS Number: 4410-12-2
• MDL Number: MFCD00800858
• Beilstein Number: 147009
• PubChem SID: 24884306; 160973526
• PubChem CID: 228365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.602495
• LogD (pH = 7.4): -1.4710302
• Log P: 1.438674
• Molar Refractivity: 60.2215 cm^3
• Polarizability: 23.75333 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-110°C/9mm
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.028; 1.028 g/mL at 25 °C
• Refractive Index: 1.5475; n20/D 1.547
• Hydrophobicity(logP): 1.872

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN2735
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-36/37/38; 34
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H314-H318
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C12H18N2

DETAILS

Sigma Aldrich - 657700

Packaging
1, 5 mL in glass bottle