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116057-53-5 molecular structure
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({hydroxy[(3-methylbut-3-en-1-yl)oxy]phosphoryl}oxy)phosphonic acid triamine

ChemBase ID: 132687
Molecular Formular: C5H21N3O7P2
Molecular Mass: 297.183662
Monoisotopic Mass: 297.08547329
SMILES and InChIs

SMILES:
CC(=C)CCOP(=O)(O)OP(=O)(O)O.N.N.N
Canonical SMILES:
CC(=C)CCOP(=O)(OP(=O)(O)O)O.N.N.N
InChI:
InChI=1S/C5H12O7P2.3H3N/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;;;/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8);3*1H3
InChIKey:
JREYOWJEWZVAOR-UHFFFAOYSA-N

Cite this record

CBID:132687 http://www.chembase.cn/molecule-132687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({hydroxy[(3-methylbut-3-en-1-yl)oxy]phosphoryl}oxy)phosphonic acid triamine
IUPAC Traditional name
triamine isopentenyl-diphosphate
Synonyms
IPP
Isopentenyl pyrophosphate triammonium salt solution
CAS Number
116057-53-5
PubChem SID
162226964
24895903
PubChem CID
14001297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I0503 external link Add to cart Please log in.
Data Source Data ID
PubChem 14001297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7784543  H Acceptors
H Donor LogD (pH = 5.5) -4.1982236 
LogD (pH = 7.4) -4.834457  Log P 0.19933072 
Molar Refractivity 48.2068 cm3 Polarizability 19.481281 Å3
Polar Surface Area 113.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
21 - 24 °C expand Show data source
69.8 - 75.2 °F expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
1230 expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-23/24/25-39/23/24/25 expand Show data source
Safety Statements
36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (TLC) expand Show data source
Concentration
1 mg/mL in methanol (:aqueous 10 mM NH4OH (7:3)) expand Show data source
Packaging
vial of 200 μg expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I0503 external link
Application
Intermediate in terpene biosynthesis.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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