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10351-75-4 molecular structure
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1H-1,3-benzodiazole-5,6-dicarboxylic acid

ChemBase ID: 302408
Molecular Formular: C9H6N2O4
Molecular Mass: 206.15494
Monoisotopic Mass: 206.03275668
SMILES and InChIs

SMILES:
c1c(c(cc2c1[nH]cn2)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)c1cc2[nH]cnc2cc1C(=O)O
InChI:
InChI=1S/C9H6N2O4/c12-8(13)4-1-6-7(11-3-10-6)2-5(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKey:
PIPQOFRJDBZPFR-UHFFFAOYSA-N

Cite this record

CBID:302408 http://www.chembase.cn/molecule-302408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-1,3-benzodiazole-5,6-dicarboxylic acid
IUPAC Traditional name
1H-1,3-benzodiazole-5,6-dicarboxylic acid
Synonyms
Benzimidazole-5,6-dicarboxylic acid
benzimidazole-5,6-dicarboxylic acid
苯并咪唑-5,6-二甲酸
CAS Number
10351-75-4
EC Number
000-000-0
MDL Number
MFCD03093058
Beilstein Number
528170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4526124  H Acceptors
H Donor LogD (pH = 5.5) -1.8066883 
LogD (pH = 7.4) -4.561807  Log P -0.4988477 
Molar Refractivity 49.4809 cm3 Polarizability 19.378977 Å3
Polar Surface Area 103.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 295°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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