sales@angenesci.com
Login | Register
logo
Structures Search
Home Carboxys 1,4-Benzodioxan-2-carboxylic acid

1,4-Benzodioxan-2-carboxylic acid

CAS No.:
3663-80-7
Catalog Number:
AG003DME
Molecular Formula:
C9H8O4
Molecular Weight:
180.1574
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
98%
In Stock USA
United States
$13
- +
25g
98%
In Stock USA
United States
$38
- +
100g
98%
In Stock USA
United States
$100
- +
500g
98%
In Stock USA
United States
$319
- +
Product Description
Catalog Number:
AG003DME
Chemical Name:
1,4-Benzodioxan-2-carboxylic acid
CAS Number:
3663-80-7
Molecular Formula:
C9H8O4
Molecular Weight:
180.1574
MDL Number:
MFCD00084888
IUPAC Name:
2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
InChI:
InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)
InChI Key:
HMBHAQMOBKLWRX-UHFFFAOYSA-N
SMILES:
OC(=O)C1COc2c(O1)cccc2
Properties
Complexity:
204  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.042g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
180.159g/mol
Monoisotopic Mass:
180.042g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Literature
Title Journal
Cheminformatics-based drug design approach for identification of inhibitors targeting the characteristic residues of MMP-13 hemopexin domain. PloS one 20100101
Properties