pentaamine hydrate (nitrooxy)cobaltiylium carbonate

• ChemBase ID: 147292
• Molecular Formular: CH17CoN6O7
• Molecular Mass: 284.11488
• Monoisotopic Mass: 284.04906691
• SMILES: C(=O)([O-])O[Co+]O[N+](=O)[O-].N.N.N.N.N.O
• Canonical SMILES: [O-]C(=O)O[Co+]O[N+](=O)[O-].N.N.N.N.N.O
• InChI: InChI=1S/CH2O3.Co.NO3.5H3N.H2O/c2-1(3)4;;2-1(3)4;;;;;;/h(H2,2,3,4);;;5*1H3;1H2/q;+3;-1;;;;;;/p-2
• InChIKey: FAGRWUXFXKNILS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: pentaamine hydrate (nitrooxy)cobaltiylium carbonate
• IUPAC Traditional name: pentaamine hydrate (nitrooxy)cobaltiylium carbonate
• Synonyms: Pentaamminecarbonatocobalt(III) nitrate hemihydrate; 五氨碳酸合钴(III)硝酸盐 半水合物

Database IDs

• MDL Number: MFCD03936183
• PubChem SID: 162241482
• PubChem CID: 71311265

CALCULATED PROPERTIES

• Acid pKa: 6.2492466
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.73492044
• LogD (pH = 7.4): -0.37303084
• Log P: 0.8061
• Molar Refractivity: 28.6663 cm^3
• Polarizability: 10.388952 Å^3
• Polar Surface Area: 104.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: 1479
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-36/37/38
• Safety Statements: 17-26-36/37/39
• GHS Pictograms: GHS03; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H315-H319-H335
• GHS Precautionary statements: P220-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, 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 1479 5.1/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): CH15CoN6O6 · 0.5H2O