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1185300-72-4 molecular structure
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5-[(dimethylamino)methyl]-2-methoxybenzaldehyde hydrochloride

ChemBase ID: 31380
Molecular Formular: C11H16ClNO2
Molecular Mass: 229.70324
Monoisotopic Mass: 229.08695644
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CN(C)C)OC)C=O.Cl
Canonical SMILES:
O=Cc1cc(ccc1OC)CN(C)C.Cl
InChI:
InChI=1S/C11H15NO2.ClH/c1-12(2)7-9-4-5-11(14-3)10(6-9)8-13;/h4-6,8H,7H2,1-3H3;1H
InChIKey:
INXMIUPUFMJUSF-UHFFFAOYSA-N

Cite this record

CBID:31380 http://www.chembase.cn/molecule-31380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(dimethylamino)methyl]-2-methoxybenzaldehyde hydrochloride
IUPAC Traditional name
5-[(dimethylamino)methyl]-2-methoxybenzaldehyde hydrochloride
Synonyms
5-Dimethylaminomethyl-2-methoxy-benzaldehyde hydrochloride
CAS Number
1185300-72-4
MDL Number
MFCD11506565
PubChem SID
160994687
PubChem CID
46736502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 46736502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8144468  LogD (pH = 7.4) 0.91796535 
Log P 1.4694737  Molar Refractivity 57.6479 cm3
Polarizability 21.786753 Å3 Polar Surface Area 29.54 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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