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1173023-68-1 molecular structure
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2-oxo(1-13C)butanedioic acid

ChemBase ID: 136198
Molecular Formular: C4H4O5
Molecular Mass: 133.06421484
Monoisotopic Mass: 133.00922807
SMILES and InChIs

SMILES:
C(C(=O)[13C](=O)O)C(=O)O
Canonical SMILES:
OC(=O)CC(=O)[13C](=O)O
InChI:
InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/i4+1
InChIKey:
KHPXUQMNIQBQEV-AZXPZELESA-N

Cite this record

CBID:136198 http://www.chembase.cn/molecule-136198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo(1-13C)butanedioic acid
IUPAC Traditional name
2-oxo(1-13C)butanedioic acid
Synonyms
2-Oxosuccinic acid-1-13C
Oxobutanedioic acid-1-13C
Oxalacetic acid-1-13C
2-氧代丁二酸-1-13C
氧代丁二酸-1-13C
草酰乙酸-1-13C
CAS Number
1173023-68-1
MDL Number
MFCD12546034
PubChem SID
162230469
PubChem CID
71309663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
704342 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4098313  H Acceptors
H Donor LogD (pH = 5.5) -4.923712 
LogD (pH = 7.4) -6.9175906  Log P -0.041897602 
Molar Refractivity 24.3338 cm3 Polarizability 9.61056 Å3
Polar Surface Area 91.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161 °C expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
95% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 133.05 by atom % calculation expand Show data source
Linear Formula
HO213CCOCH2CO2H expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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