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87743-10-0 molecular structure
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3-[(dimethylamino)methyl]-4-hydroxy-5-methoxybenzaldehyde

ChemBase ID: 39850
Molecular Formular: C11H15NO3
Molecular Mass: 209.2417
Monoisotopic Mass: 209.10519335
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)C=O)OC)O)CN(C)C
Canonical SMILES:
COc1cc(C=O)cc(c1O)CN(C)C
InChI:
InChI=1S/C11H15NO3/c1-12(2)6-9-4-8(7-13)5-10(15-3)11(9)14/h4-5,7,14H,6H2,1-3H3
InChIKey:
VKEQLWUOIPAOPW-UHFFFAOYSA-N

Cite this record

CBID:39850 http://www.chembase.cn/molecule-39850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(dimethylamino)methyl]-4-hydroxy-5-methoxybenzaldehyde
IUPAC Traditional name
3-[(dimethylamino)methyl]-4-hydroxy-5-methoxybenzaldehyde
Synonyms
3-[(Dimethylamino)methyl]-4-hydroxy-5-methoxybenzenecarbaldehyde
3-[(Dimethylamino)methyl]-4-hydroxy-5-methoxybenzaldehyde 95%
CAS Number
87743-10-0
MDL Number
MFCD03011572
PubChem SID
161003157
PubChem CID
1487777

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1487777 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.13882  H Acceptors
H Donor LogD (pH = 5.5) -0.74366915 
LogD (pH = 7.4) -0.0611184  Log P -0.085026026 
Molar Refractivity 59.6288 cm3 Polarizability 22.395567 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140 - 141 °C expand Show data source
140-141°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
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
>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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