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A 49816

CAT: 0931-T29496-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T29496-01Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78235-72-0
Target
Others, Vasopressin Receptor
Related Pathways
GPCR/G Protein, Others
Bioactivity
A 49816 is a high-ceiling diuretic.
Smiles
C(=O)(C1=C(Cl)C(Cl)=C(OCC(OCC)=O)C=C1)C2=CC(CN)=C(O)C=C2
Molecular Formula
C18H17Cl2NO5
Molecular Weight
398.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A-49816

structure given in first source

CAS Number78235-72-0
PubChem CID132835
IUPAC Nameethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-2,3-dichlorophenoxy]acetate
Molecular FormulaC18H17Cl2NO5
Molecular Weight398.2
XLogP3.8
Topological Polar Surface Area98.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count26
Formal Charge0
Complexity492
SMILES
CCOC(=O)COC1=C(C(=C(C=C1)C(=O)C2=CC(=C(C=C2)O)CN)Cl)Cl
InChI
InChI=1S/C18H17Cl2NO5/c1-2-25-15(23)9-26-14-6-4-12(16(19)17(14)20)18(24)10-3-5-13(22)11(7-10)8-21/h3-7,22H,2,8-9,21H2,1H3
InChIKey
KWDSYQYCWWCCAV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A-49816
CAS: 78235-72-0
CID: 132835
Formula: C18H17Cl2NO5
MW: 398.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.2
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass397.0483780
Monoisotopic Mass397.0483780
Topological Polar Surface Area98.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity492
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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