CAS 3934-87-0 | 3,4-Dihydroxy-5-methoxybenzaldehyde | CAS Number 3934-87-0

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3934-87-0 | 3,4-Dihydroxy-5-methoxybenzaldehyde

CAS No: 3934-87-0 Catalog No: AG003IHK MDL No:MFCD00016610

Product Description

Catalog Number:

AG003IHK

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

Complexity:

159

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

168.042g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

168.148g/mol

Monoisotopic Mass:

168.042g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

66.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.3

Literature

Title	Journal
Sequencing around 5-hydroxyconiferyl alcohol-derived units in caffeic acid O-methyltransferase-deficient poplar lignins.	Plant physiology 20100601
Impact of linker strain and flexibility in the design of a fragment-based inhibitor.	Nature chemical biology 20090601