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430470-84-1 molecular structure
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1-butyl-1H-1,3-benzodiazole-2-carbaldehyde

ChemBase ID: 113428
Molecular Formular: C12H14N2O
Molecular Mass: 202.25236
Monoisotopic Mass: 202.11061308
SMILES and InChIs

SMILES:
n1c(n(c2c1cccc2)CCCC)C=O
Canonical SMILES:
CCCCn1c(C=O)nc2c1cccc2
InChI:
InChI=1S/C12H14N2O/c1-2-3-8-14-11-7-5-4-6-10(11)13-12(14)9-15/h4-7,9H,2-3,8H2,1H3
InChIKey:
XCCVBLAZECLPMJ-UHFFFAOYSA-N

Cite this record

CBID:113428 http://www.chembase.cn/molecule-113428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-1H-1,3-benzodiazole-2-carbaldehyde
IUPAC Traditional name
1-butyl-1,3-benzodiazole-2-carbaldehyde
Synonyms
1-Butyl-1H-benzimidazole-2-carbaldehyde
CAS Number
430470-84-1
MDL Number
MFCD02630714
PubChem SID
162098412
PubChem CID
2907865

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2907865 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1841068  LogD (pH = 7.4) 3.1857975 
Log P 3.1858191  Molar Refractivity 59.7868 cm3
Polarizability 23.859446 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.036 expand Show data source
Hydrophobicity(logP)
3.069 expand Show data source
Purity
95% expand Show data source
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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