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110178-74-0 molecular structure
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4-(5-methyl-1H-1,3-benzodiazol-2-yl)aniline

ChemBase ID: 11478
Molecular Formular: C14H13N3
Molecular Mass: 223.27312
Monoisotopic Mass: 223.11094743
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(cc2)C)c1ccc(N)cc1
Canonical SMILES:
Nc1ccc(cc1)c1nc2c([nH]1)ccc(c2)C
InChI:
InChI=1S/C14H13N3/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3,(H,16,17)
InChIKey:
BQAHOIQJVNOZKN-UHFFFAOYSA-N

Cite this record

CBID:11478 http://www.chembase.cn/molecule-11478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-methyl-1H-1,3-benzodiazol-2-yl)aniline
IUPAC Traditional name
4-(5-methyl-1H-1,3-benzodiazol-2-yl)aniline
Synonyms
4-(5-Methyl-1H-benzoimidazol-2-yl)-phenylamine
CAS Number
110178-74-0
MDL Number
MFCD00628968
PubChem SID
160974785
PubChem CID
803963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 803963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.91232  H Acceptors
H Donor LogD (pH = 5.5) 2.5660305 
LogD (pH = 7.4) 2.9601138  Log P 2.9687698 
Molar Refractivity 79.8117 cm3 Polarizability 27.920322 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
2.949 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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