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461033-80-7 molecular structure
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3-methyl-4-(pyrrolidin-1-yl)benzaldehyde

ChemBase ID: 30207
Molecular Formular: C12H15NO
Molecular Mass: 189.2536
Monoisotopic Mass: 189.11536411
SMILES and InChIs

SMILES:
c1(N2CCCC2)c(cc(C=O)cc1)C
Canonical SMILES:
O=Cc1ccc(c(c1)C)N1CCCC1
InChI:
InChI=1S/C12H15NO/c1-10-8-11(9-14)4-5-12(10)13-6-2-3-7-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKey:
OOQCMWBRBGSKQX-UHFFFAOYSA-N

Cite this record

CBID:30207 http://www.chembase.cn/molecule-30207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-4-(pyrrolidin-1-yl)benzaldehyde
IUPAC Traditional name
3-methyl-4-(pyrrolidin-1-yl)benzaldehyde
Synonyms
3-Methyl-4-pyrrolidin-1-yl-benzaldehyde
3-methyl-4-pyrrolidin-1-ylbenzaldehyde
CAS Number
461033-80-7
MDL Number
MFCD03063768
PubChem SID
160993514
PubChem CID
3144104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3144104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7038684  LogD (pH = 7.4) 2.7128947 
Log P 2.7130108  Molar Refractivity 59.6528 cm3
Polarizability 21.765347 Å3 Polar Surface Area 20.31 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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