200,000+ products from a single source!
sales@angenechem.com
100447-55-0 | 1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-3-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester, trans-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (9CI)
CAS No: 100447-55-0 Catalog No: AG000203 MDL No:
Product Description
Catalog Number:
AG000203
Chemical Name:
1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-3-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester, trans-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (9CI)
CAS Number:
100447-55-0
Molecular Formula:
C29H37NO12
Molecular Weight:
591.6036
IUPAC Name:
3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethoxy]ethyl]azanium
InChI:
InChI=1S/C23H29NO5.C6H8O7/c1-3-24(4-2)14-15-26-16-17-27-23(25)22-21(18-10-6-5-7-11-18)28-19-12-8-9-13-20(19)29-22;7-2-6(4(10)11,5(12)13)1-3(8)9/h5-13,21-22H,3-4,14-17H2,1-2H3;7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t21-,22+;/m0./s1
InChI Key:
YNNGGPDVBSEGQX-UMIAIAFLSA-N
SMILES:
OCC(C(=O)O)(C(=O)O)CC(=O)[O-].CC[NH+](CCOCCOC(=O)[C@@H]1Oc2ccccc2O[C@H]1c1ccccc1)CC
Properties
Complexity:
702
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
591.232g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
591.61g/mol
Monoisotopic Mass:
591.232g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
193A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.