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247128-20-7 molecular structure
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2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride

ChemBase ID: 10996
Molecular Formular: C9H9ClN2O3
Molecular Mass: 228.63236
Monoisotopic Mass: 228.03016984
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(C(=O)O)cc2)CO.Cl
Canonical SMILES:
OCc1[nH]c2c(n1)cc(cc2)C(=O)O.Cl
InChI:
InChI=1S/C9H8N2O3.ClH/c12-4-8-10-6-2-1-5(9(13)14)3-7(6)11-8;/h1-3,12H,4H2,(H,10,11)(H,13,14);1H
InChIKey:
RYJIVFLZDLNRMU-UHFFFAOYSA-N

Cite this record

CBID:10996 http://www.chembase.cn/molecule-10996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
IUPAC Traditional name
2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
Synonyms
2-Hydroxymethyl-1H-benzoimidazole-5-carboxylic acid hydrochloride
CAS Number
247128-20-7
MDL Number
MFCD00781818
PubChem SID
160974303
PubChem CID
11834417

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 11834417 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2334268  H Acceptors
H Donor LogD (pH = 5.5) -1.4827334 
LogD (pH = 7.4) -3.036299  Log P -0.3912387 
Molar Refractivity 48.3676 cm3 Polarizability 19.445808 Å3
Polar Surface Area 86.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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