2,8,9-trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane hydrochloride

• ChemBase ID: 139578
• Molecular Formular: C9H22ClN4P
• Molecular Mass: 252.724541
• Monoisotopic Mass: 252.12706103
• SMILES: CN1CCN2CCN(P1N(CC2)C)C.Cl
• Canonical SMILES: CN1CCN2CCN(P1N(C)CC2)C.Cl
• InChI: InChI=1S/C9H21N4P.ClH/c1-10-4-7-13-8-5-11(2)14(10)12(3)6-9-13;/h4-9H2,1-3H3;1H
• InChIKey: QKTVLAVMLZQIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8,9-trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane hydrochloride
• IUPAC Traditional name: 2,8,9-trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane hydrochloride
• Synonyms: 2,8,9-Trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane hydrochloride; 2,8,9-三甲基-2,5,8,9-四氮杂-1-磷杂双环[3.3.3]十一烷盐酸盐

Database IDs

• CAS Number: 138800-17-6
• MDL Number: MFCD05664355
• PubChem SID: 24881747; 162233826
• PubChem CID: 16217516

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.3745239
• LogD (pH = 7.4): -1.2435225
• Log P: -0.6811
• Molar Refractivity: 62.5973 cm^3
• Polarizability: 24.675268 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-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 3263 8/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H21N4P · HCl

DETAILS

Sigma Aldrich - 598151

Packaging
1, 5 g in glass bottle