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428856-24-0 molecular structure
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3-(1H-1,3-benzodiazol-2-yl)-2-methylaniline

ChemBase ID: 14563
Molecular Formular: C14H13N3
Molecular Mass: 223.27312
Monoisotopic Mass: 223.11094743
SMILES and InChIs

SMILES:
c1(c2c(c(ccc2)N)C)[nH]c2c(n1)cccc2
Canonical SMILES:
Nc1cccc(c1C)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C14H13N3/c1-9-10(5-4-6-11(9)15)14-16-12-7-2-3-8-13(12)17-14/h2-8H,15H2,1H3,(H,16,17)
InChIKey:
IJUMYEWHEBWLDW-UHFFFAOYSA-N

Cite this record

CBID:14563 http://www.chembase.cn/molecule-14563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-1,3-benzodiazol-2-yl)-2-methylaniline
IUPAC Traditional name
3-(1H-1,3-benzodiazol-2-yl)-2-methylaniline
Synonyms
3-(1H-Benzoimidazol-2-yl)-2-methyl-phenylamine
CAS Number
428856-24-0
MDL Number
MFCD02628441
PubChem SID
160977870
PubChem CID
884230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
012097 external link Add to cart Please log in.
Data Source Data ID
PubChem 884230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.50141  H Acceptors
H Donor LogD (pH = 5.5) 2.811817 
LogD (pH = 7.4) 2.9663572  Log P 2.9687698 
Molar Refractivity 79.8117 cm3 Polarizability 27.927597 Å3
Polar Surface Area 54.7 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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