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152342-26-2 molecular structure
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2-(2-benzyl-1H-1,3-benzodiazol-1-yl)acetic acid

ChemBase ID: 24973
Molecular Formular: C16H14N2O2
Molecular Mass: 266.29456
Monoisotopic Mass: 266.1055277
SMILES and InChIs

SMILES:
c1(n(c2c(n1)cccc2)CC(=O)O)Cc1ccccc1
Canonical SMILES:
OC(=O)Cn1c(Cc2ccccc2)nc2c1cccc2
InChI:
InChI=1S/C16H14N2O2/c19-16(20)11-18-14-9-5-4-8-13(14)17-15(18)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
InChIKey:
YGQSPVGSEYRMNB-UHFFFAOYSA-N

Cite this record

CBID:24973 http://www.chembase.cn/molecule-24973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-benzyl-1H-1,3-benzodiazol-1-yl)acetic acid
IUPAC Traditional name
(2-benzyl-1,3-benzodiazol-1-yl)acetic acid
Synonyms
(2-Benzyl-1H-benzimidazol-1-yl)acetic acid
2-(2-benzyl-1H-benzo[d]imidazol-1-yl)acetic acid
CAS Number
152342-26-2
MDL Number
MFCD02227642
PubChem SID
160988280
PubChem CID
622352

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.125707  H Acceptors
H Donor LogD (pH = 5.5) 1.4367001 
LogD (pH = 7.4) 0.06682879  Log P 1.550781 
Molar Refractivity 75.1124 cm3 Polarizability 30.200651 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.8 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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