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10526-80-4 molecular structure
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2-(phosphonooxy)prop-2-enoic acid; cyclohexanamine

ChemBase ID: 102286
Molecular Formular: C9H18NO6P
Molecular Mass: 267.216081
Monoisotopic Mass: 267.08717393
SMILES and InChIs

SMILES:
NC1CCCCC1.OC(=O)C(=C)OP(=O)(O)O
Canonical SMILES:
OC(=O)C(=C)OP(=O)(O)O.NC1CCCCC1
InChI:
InChI=1S/C6H13N.C3H5O6P/c7-6-4-2-1-3-5-6;1-2(3(4)5)9-10(6,7)8/h6H,1-5,7H2;1H2,(H,4,5)(H2,6,7,8)
InChIKey:
VHFCNZDHPABZJO-UHFFFAOYSA-N

Cite this record

CBID:102286 http://www.chembase.cn/molecule-102286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(phosphonooxy)prop-2-enoic acid; cyclohexanamine
IUPAC Traditional name
cyclohexylamine; phosphoenolpyruvic acid
Synonyms
PHOSPHOENOLPYRUVIC ACID MONOCYCLOHEXYLAMMONIUM SALT
Phospho(enol)pyruvic acid cyclohexylammonium salt
Cyclohexanamine 2-(phosphonooxy)acrylate
2-(膦酰氧基)-2-丙烯酸 单钾盐
磷烯醇丙酮酸 环己铵盐
CAS Number
10526-80-4
EC Number
234-084-7
MDL Number
MFCD00036375
PubChem SID
162088065
24898431
PubChem CID
82702

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 82702 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.7594135  H Acceptors
H Donor LogD (pH = 5.5) -5.068693 
LogD (pH = 7.4) -7.721958  Log P -0.63957554 
Molar Refractivity 30.1317 cm3 Polarizability 11.945705 Å3
Polar Surface Area 104.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥99% expand Show data source
≥97% (enzymatic) expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02100972 external link
Monocyclohexylammonium Salt
Crystalline
Purity: 99+%
Sigma Aldrich - P3637 external link
包装
1, 5 g in poly bottle
500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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