tert-butyl 1,4-diazepane-1-carboxylate

• ChemBase ID: 17962
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C1NCCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNCCC1)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3
• InChIKey: WDPWEXWMQDRXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 1,4-diazepane-1-carboxylate
• Synonyms: 1-Boc-homopiperazine; tert-butyl 1,4-diazepane-1-carboxylate; 1-Boc-homopiperazine; tert-Butyl homopiperazine-1-carboxylate; 1-Boc-hexahydro-1,4-diazepine; 1-(tert-Butoxycarbonyl)homopiperazine; tert-Butyl 1,4-diazepane-1-carboxylate; 1,4-Diazepane, N1-BOC protected; tert-Butyl hexahydro-1,4-diazepine-1-carboxylate; 1-Boc-homopiperazine; 1-Boc-六氢-1,4-二氮杂环庚烷; 1-Boc-高哌嗪; 高哌嗪-1-羧酸叔丁酯; 1-Boc-单哌嗪

Database IDs

• CAS Number: 112275-50-0
• MDL Number: MFCD00276987
• Beilstein Number: 7581789
• PubChem SID: 24873442; 24850372; 160981269
• PubChem CID: 2756058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2627692
• LogD (pH = 7.4): -0.6287244
• Log P: 0.61434597
• Molar Refractivity: 55.3093 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/0.5mm; 90°C/0.5mm; 95-110 °C/0.5 mmHg(lit.)
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.016; 1.016 g/mL at 20 °C(lit.)
• Refractive Index: 1.4710; n20/D 1.470; n20/D 1.471(lit.)
• Partition Coefficient: 0.935
• Hydrophobicity(logP): 1.566

Safety Information

• Storage Warning: Air Sensitive; Irritant; IRRITANT, KEEP COLD
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C10H20N2O2

DETAILS

Sigma Aldrich - 511382

Application
Used in synthesis of potent anticoagulant.1
Packaging
5 g in glass bottle

Sigma Aldrich - 17759

Other Notes
Monoprotected cyclic diamine to introduce homopiperazine in bioactive leads for structure-activity studies.1,2