Home > Compound List > Compound details
305346-88-7 molecular structure
click picture or here to close

1-(2-methylpropyl)-1H-1,3-benzodiazole

ChemBase ID: 80166
Molecular Formular: C11H14N2
Molecular Mass: 174.24226
Monoisotopic Mass: 174.11569846
SMILES and InChIs

SMILES:
n1(c2c(cccc2)nc1)CC(C)C
Canonical SMILES:
CC(Cn1cnc2c1cccc2)C
InChI:
InChI=1S/C11H14N2/c1-9(2)7-13-8-12-10-5-3-4-6-11(10)13/h3-6,8-9H,7H2,1-2H3
InChIKey:
VZDLNMJLPUIVIN-UHFFFAOYSA-N

Cite this record

CBID:80166 http://www.chembase.cn/molecule-80166.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methylpropyl)-1H-1,3-benzodiazole
IUPAC Traditional name
1-(2-methylpropyl)-1,3-benzodiazole
Synonyms
1-(2-Methylprop-1-yl)-1H-benzimidazole
1-Isobutyl-1H-benzimidazole
1-Isobutyl-1H-benzoimidazole
CAS Number
305346-88-7
MDL Number
MFCD00464042
PubChem SID
162067286
PubChem CID
915305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 915305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.422635  LogD (pH = 7.4) 2.7211483 
Log P 2.7274833  Molar Refractivity 53.6094 cm3
Polarizability 22.005348 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107 - 109°C expand Show data source
Hydrophobicity(logP)
3.038 expand Show data source
Storage Warning
Irritant 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