({hydroxy[(3-methylbut-2-en-1-yl)oxy]phosphoryl}oxy)phosphonic acid triamine

• ChemBase ID: 133584
• Molecular Formular: C5H21N3O7P2
• Molecular Mass: 297.183662
• Monoisotopic Mass: 297.08547329
• SMILES: CC(=CCOP(=O)(O)OP(=O)(O)O)C.N.N.N
• Canonical SMILES: CC(=CCOP(=O)(OP(=O)(O)O)O)C.N.N.N
• InChI: InChI=1S/C5H12O7P2.3H3N/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;;;/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);3*1H3
• InChIKey: VBUNGGIXIOHBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({hydroxy[(3-methylbut-2-en-1-yl)oxy]phosphoryl}oxy)phosphonic acid triamine
• IUPAC Traditional name: triamine dimethylallyl-diphosphate
• Synonyms: DMAPP; γ,γ-Dimethylallyl pyrophosphate triammonium salt

Database IDs

• CAS Number: 1186-30-7
• MDL Number: MFCD00189839
• PubChem SID: 24893852; 162227861
• PubChem CID: 14001299

CALCULATED PROPERTIES

• Acid pKa: 1.7672192
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.10921
• LogD (pH = 7.4): -4.7368793
• Log P: 0.2973045
• Molar Refractivity: 49.1253 cm^3
• Polarizability: 19.481281 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 21 - 24 °C; 69.8 - 75.2 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10-23/24/25-39/23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (TLC)
• Concentration: 1 mg/mL in methanol (:aqueous 10 mM NH4OH (7:3))
• Packaging: vial of 200 μg

DETAILS

Sigma Aldrich - D4287

Biochem/physiol Actions
Intermediate in terpene biosynthesis