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1202866-92-9 molecular structure
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6-[4-hydroxy-6-(13C)methoxy-7-(13C)methyl-3-oxo-1,3-dihydro(1,3,3a,4,5,6,7,7a-13C8)-2-benzofuran-5-yl]-4-(13C)methyl(1,2,3,4,5,6-13C6)hex-4-enoic acid

ChemBase ID: 157252
Molecular Formular: C17H20O6
Molecular Mass: 337.21223225
Monoisotopic Mass: 337.18302061
SMILES and InChIs

SMILES:
[13CH3][13c]1[13c]2[13c]([13c]([13c]([13c]1O[13CH3])[13CH2]/[13CH]=[13C](\[13CH3])/[13CH2][13CH2][13C](=O)O)O)[13C](=O)O[13CH2]2
Canonical SMILES:
[13CH3]O[13c]1[13c]([13CH2]/[13CH]=[13C](/[13CH2][13CH2][13C](=O)O)\[13CH3])[13c](O)[13c]2[13c]([13c]1[13CH3])[13CH2]O[13C]2=O
InChI:
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1
InChIKey:
HPNSFSBZBAHARI-CGADXAHWSA-N

Cite this record

CBID:157252 http://www.chembase.cn/molecule-157252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[4-hydroxy-6-(13C)methoxy-7-(13C)methyl-3-oxo-1,3-dihydro(1,3,3a,4,5,6,7,7a-13C8)-2-benzofuran-5-yl]-4-(13C)methyl(1,2,3,4,5,6-13C6)hex-4-enoic acid
IUPAC Traditional name
6-[4-hydroxy-6-(13C)methoxy-7-(13C)methyl-3-oxo(1,3,3a,4,5,6,7,7a-13C8)-1H-2-benzofuran-5-yl]-4-(13C)methyl(1,2,3,4,5,6-13C6)hex-4-enoic acid
Synonyms
Fully 13C-labelled Mycophenolic acid
Mycophenolic acid-13C17 solution
全部为 13C 标记的霉酚酸
霉酚酸-13C17 溶液
CAS Number
1202866-92-9
EC Number
200-835-2
MDL Number
MFCD16652528
PubChem SID
162251389
PubChem CID
71312440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32773 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.574788  H Acceptors
H Donor LogD (pH = 5.5) 1.6079037 
LogD (pH = 7.4) 0.17404361  Log P 3.5275974 
Molar Refractivity 85.2334 cm3 Polarizability 32.124084 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
2 °C expand Show data source
35.6 °F expand Show data source
Mass Shift
M+17 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
Safety Statements
16-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 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
Storage Temperature
-20°C expand Show data source
Concentration
25 μg/mL in acetonitrile expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
13C17H20O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32773 external link
General description
Certan Vial

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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