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55508-12-8 molecular structure
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(3R,4R)-3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid barium dihydride

ChemBase ID: 133962
Molecular Formular: C10H10BaO6
Molecular Mass: 363.5098
Monoisotopic Mass: 363.95298504
SMILES and InChIs

SMILES:
C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O.[Ba]
Canonical SMILES:
O[C@@H]1C=CC(=C[C@H]1OC(=C)C(=O)O)C(=O)O.[Ba]
InChI:
InChI=1S/C10H10O6.Ba/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11;/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15);/t7-,8-;/m1./s1
InChIKey:
SJUFJTZXQMYXSV-SCLLHFNJSA-N

Cite this record

CBID:133962 http://www.chembase.cn/molecule-133962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4R)-3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid barium dihydride
IUPAC Traditional name
chorismic acid barium dihydride
Synonyms
Chorismic acid barium salt from Enterobacter aerogenes
反式-3-([1-羧基乙烯基]氧)-4-羟基-1,5-环己二烯-1-羧酸
分支酸 钡盐 来源于产气肠杆菌
CAS Number
55508-12-8
MDL Number
MFCD00075702
PubChem SID
162228239
24892391
PubChem CID
16219080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C1259 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.394281  H Acceptors
H Donor LogD (pH = 5.5) -3.5690978 
LogD (pH = 7.4) -6.606815  Log P -0.12549059 
Molar Refractivity 54.3101 cm3 Polarizability 20.221416 Å3
Polar Surface Area 104.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
22-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-70°C expand Show data source
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C1259 external link
Application
Intermediate in the biosynthesis of aromatic amino acids via the shikimate pathway.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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