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Home Carboxys 1,4-Benzodioxan-5-carboxylic acid

1,4-Benzodioxan-5-carboxylic acid

CAS No.:
4442-53-9
Catalog Number:
AG003FIP
Molecular Formula:
C9H8O4
Molecular Weight:
180.1574
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$13
- +
5g
98%
In Stock USA
United States
$25
- +
25g
98%
In Stock USA
United States
$53
- +
100g
98%
In Stock USA
United States
$150
- +
Product Description
Catalog Number:
AG003FIP
Chemical Name:
1,4-Benzodioxan-5-carboxylic acid
CAS Number:
4442-53-9
Molecular Formula:
C9H8O4
Molecular Weight:
180.1574
MDL Number:
MFCD00239415
IUPAC Name:
2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
InChI:
InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)
InChI Key:
VCLSWKVAHAJSFL-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc2c1OCCO2
EC Number:
224-670-0
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:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2  
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