Cl-316243 Free diacid
Basic information
- CAS
183720-02-7- Standard SMILES
C[C@H](Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2)NC[C@H](O)c1cccc(Cl)c1- InChIKey
JEDJMKTVUPSHFW-ABAIWWIYSA-N- Molecular formula
- C20H20ClNO7
- Average molar mass
- 421.8 g/mol
- Monoisotopic mass
- 421.0928297
Names & identifiers
- Preferred name
- Cl-316243 Free diacid
- IUPAC
- 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
- English name
- CL 316243 (BTA 243)
- Molecular formula
- C20H20ClNO7
- Molecular weight
- 421.83
Names & synonyms
Cl-316243 Free diacid183720-02-752H8DB0TKX1,3-Benzodioxole-2,2-dicarboxylic acid, 5-((2R)-2-(((2R)-2-(3-chlorophenyl)-2-hydroxyethyl)amino)propyl)-5-((2R)-2-(((2R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)-1,3-benzodioxole-2,2-dicarboxylic acid5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acidRefChem:1082007UNII-52H8DB0TKXCL 316243 (free acid)BTA-243CL 316243 free acidLopac0_000295
Show more names
CL 316243 (BTA 243)1,3-Benzodioxole-2,2-dicarboxylic acid, 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-
GTPL3462orb2646040SCHEMBL2345491CHEMBL1204876SCHEMBL31045508BDBM257635-[(2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl]-2H-1,3-benzodioxole-2,2-dicarboxylic acidHY-116771
Database identifiers
- CAS
183720-02-7- PubChem CID
- 5486546
- ChEMBL
CHEMBL1204876- UNII
- 52H8DB0TKX
- Nikkaji
- J707.212K
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 589
Physicochemical properties
- Boiling point
- 689.5 · 689.5±55.0 °C(Predicted)
- Density
- 1.475 · 1.475±0.06 g/cm3(Predicted)
- form
- Solid
- pka
- 0.26 · 0.26±0.20(Predicted)
- color
- White to off-white
- FDA UNII
- 52 H8DB0TKX · 52H8DB0TKX
Chemistry & industry
Applications
UsesCL 316243 is a potent and highly selective β3-adrenoceptor agonist.
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Compound notes
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