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80744-01-0 molecular structure
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4,5,6,7-tetrahydro-1H-indole-2-carbaldehyde

ChemBase ID: 18579
Molecular Formular: C9H11NO
Molecular Mass: 149.18974
Monoisotopic Mass: 149.08406398
SMILES and InChIs

SMILES:
[nH]1c2c(cc1C=O)CCCC2
Canonical SMILES:
O=Cc1cc2c([nH]1)CCCC2
InChI:
InChI=1S/C9H11NO/c11-6-8-5-7-3-1-2-4-9(7)10-8/h5-6,10H,1-4H2
InChIKey:
OORNVNMZVOJKQR-UHFFFAOYSA-N

Cite this record

CBID:18579 http://www.chembase.cn/molecule-18579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,6,7-tetrahydro-1H-indole-2-carbaldehyde
IUPAC Traditional name
4,5,6,7-tetrahydro-1H-indole-2-carbaldehyde
Synonyms
4,5,6,7-Tetrahydro-1H-indole-2-carbaldehyde
CAS Number
80744-01-0
MDL Number
MFCD01895566
PubChem SID
160981886
PubChem CID
6502010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6502010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.031187  H Acceptors
H Donor LogD (pH = 5.5) 1.9019812 
LogD (pH = 7.4) 1.9019812  Log P 1.9019812 
Molar Refractivity 44.792 cm3 Polarizability 16.4117 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.777 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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