Home > Compound List > Compound details
42268-60-0 molecular structure
click picture or here to close

2-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazole

ChemBase ID: 229190
Molecular Formular: C18H14N2
Molecular Mass: 258.31716
Monoisotopic Mass: 258.11569846
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)Cc1c2c(ccc1)cccc2
Canonical SMILES:
c1ccc2c(c1)c(ccc2)Cc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C18H14N2/c1-2-9-15-13(6-1)7-5-8-14(15)12-18-19-16-10-3-4-11-17(16)20-18/h1-11H,12H2,(H,19,20)
InChIKey:
VJRPHCDQRJAVSR-UHFFFAOYSA-N

Cite this record

CBID:229190 http://www.chembase.cn/molecule-229190.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazole
Synonyms
2-Naphthalen-1-ylmethyl-1H-benzoimidazole
CAS Number
42268-60-0
MDL Number
MFCD00754353
PubChem SID
164285100
PubChem CID
170629

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01456 external link Add to cart Please log in.
Data Source Data ID
PubChem 170629 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.228475  H Acceptors
H Donor LogD (pH = 5.5) 3.7213507 
LogD (pH = 7.4) 4.194358  Log P 4.206385 
Molar Refractivity 80.5813 cm3 Polarizability 33.75164 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.576 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle