200,000+ products from a single source!
sales@angenechem.com
76335-58-5 | [1-(7,10-dioxabicyclo[4.4.0]deca-1,3,5-trien-9-ylmethyl)-4-piperidyl]-(4-hydroxyphenyl)methanone; pyridine-3-carboxylic acid
CAS No: 76335-58-5 Catalog No: AG0056DX MDL No:
Product Description
Catalog Number:
AG0056DX
Chemical Name:
[1-(7,10-dioxabicyclo[4.4.0]deca-1,3,5-trien-9-ylmethyl)-4-piperidyl]-(4-hydroxyphenyl)methanone; pyridine-3-carboxylic acid
CAS Number:
76335-58-5
Molecular Formula:
C27H28N2O6
Molecular Weight:
476.5210
IUPAC Name:
[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-hydroxyphenyl)methanone;pyridine-3-carboxylic acid
InChI:
InChI=1S/C21H23NO4.C6H5NO2/c23-17-7-5-15(6-8-17)21(24)16-9-11-22(12-10-16)13-18-14-25-19-3-1-2-4-20(19)26-18;8-6(9)5-2-1-3-7-4-5/h1-8,16,18,23H,9-14H2;1-4H,(H,8,9)
InChI Key:
XXLOXEANPRDJSS-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccnc1.Oc1ccc(cc1)C(=O)C1CCN(CC1)CC1COc2c(O1)cccc2
Properties
Complexity:
582
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
476.195g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
476.529g/mol
Monoisotopic Mass:
476.195g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.