Home Aldehydes 3934-87-0
3934-87-0,MFCD00016610
Catalog No.:AA003IES
3934-87-0 | 3,4-Dihydroxy-5-methoxybenzaldehyde
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Technical Information
Catalog Number:
AA003IES
Chemical Name:
3,4-Dihydroxy-5-methoxybenzaldehyde
CAS Number:
3934-87-0
Molecular Formula:
C8H8O4
Molecular Weight:
168.1467
MDL Number:
MFCD00016610
IUPAC Name:
3,4-dihydroxy-5-methoxybenzaldehyde
InChI:
InChI=1S/C8H8O4/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1H3
InChI Key:
RRKMWVISRMWBAL-UHFFFAOYSA-N
SMILES:
COc1cc(C=O)cc(c1O)O
EC Number:
223-513-3
UNII:
NHS89FSM17
NSC Number:
16679
Properties
Computed Properties
 
Complexity:
159  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.042g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
168.148g/mol
Monoisotopic Mass:
168.042g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3  

Synonyms
 
3,4-Dihydroxy-5-methoxybenzaldehyde 
3934-87-0 
BRN 1956546 
NHS89FSM17 
RRKMWVISRMWBAL-UHFFFAOYSA-N 
3,4-dihydroxy-5-methoxy-benzaldehyde 
NSC16679 
PubChem8233 
ACMC-1CNC1 
AC1L2T9G 
KSC496I4D 
AC1Q468V 
5-Hydroxyvanillin 
SCHEMBL1001955 
Jsp006831 
CHEMBL1982490 
CTK3J6441 
DTXSID30192563 
BCP09236 
ZINC1747212 
3,4,dihydroxy-5-methoxybenzaldehyde 
3,4-Dihydroxy-4-methoxybenzaldehyde 
3-Methoxy-4,5-dihydroxybenzaldehyde 
5-Methoxyprotocatechualdehyde 
ANW-58274 
BBL011124 
Benzaldehyde,4-dihydroxy-5-methoxy- 
CD-322 
MFCD00016610 
NSC-16679 
RW3402 
SBB042846 
STK802404 
3,4-dihydroxy-5-methoxy benzaldehyde 
Benzaldehyde, 3,4-dihydroxy-5-methoxy- 
AKOS000268864 
AC-1046 
MCULE-4302316991 
NE10771 
QC-2235 
WT82200 
Protocatechualdehyde, 5-methoxy- (8CI) 
AJ-31433 
AN-15277 
BC210550 
Protocatechualdehyde, 5-methoxy- 
CJ-07012 
CJ-29621 
L430 
LS-25008 
NCI60_001317 
PS-11680 
SC-96298 
3,4-Dihydroxy-5-methoxybenzaldehyde, 96% 
AB0014701 
RT-003018 
3,4-Dihydroxy-5-methoxybenzaldehdye 
TL8002843 
FT-0084750 
FT-0635065 
ST24041156 
EN300-09520 
A20482 
934D870 
AE-562/43346630 
I01-1218 
InChI=1/C8H8O4/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1H 
EINECS 223-513-3 
C8H8O4 
C8-H8-O4 
CID77535 
ACN-039657 
4-08-00-02718 (Beilstein Handbook Reference) 
NSC 16679 
UNII-NHS89FSM17 
Literature

Title: Sequencing around 5-hydroxyconiferyl alcohol-derived units in caffeic acid O-methyltransferase-deficient poplar lignins.

Journal: Plant physiology 20100601

Title: Impact of linker strain and flexibility in the design of a fragment-based inhibitor.

Journal: Nature chemical biology 20090601

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