benzyl 1,4-diazepane-1-carboxylate

• ChemBase ID: 88306
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1CCN(CCC1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCNCCC1)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c16-13(15-9-4-7-14-8-10-15)17-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
• InChIKey: BXDQJVDEALOIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 1,4-diazepane-1-carboxylate
• IUPAC Traditional name: benzyl 1,4-diazepane-1-carboxylate
• Synonyms: N-(Benzyloxycarbonyl)homopiperazine; Benzyl 1-homopiperazinecarboxylate; 1-(Benzyloxycarbonyl)homopiperazine; Homopiperazine, N1-CBZ protected; Benzyl 1,4-diazepane-1-carboxylate; Benzyl homopiperazine-1-carboxylate; 1,4-Diazepane, N1-CBZ protected; N-(苄氧羰基)高哌嗪; 1-高哌嗪羧酸苄酯

Database IDs

• CAS Number: 117009-97-9
• MDL Number: MFCD01863703
• PubChem SID: 162075280; 24873649
• PubChem CID: 4384955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5922557
• LogD (pH = 7.4): 0.041789044
• Log P: 1.2848594
• Molar Refractivity: 66.1163 cm^3
• Polarizability: 25.9112 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130 °C/0.5 mmHg(lit.); 130°C/0.5mm; 130°C/0.5mm
• Flash Point: 110 °C; 110°C; 110°C(230°F); 230 °F
• Density: 1.13; 1.13 g/mL at 25 °C(lit.)
• Refractive Index: 1.5450; n20/D 1.545(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C13H18N2O2

DETAILS

Sigma Aldrich - 512672

Packaging
5, 25 mL in glass bottle