3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
Basic information
- CAS
327092-81-9- Standard SMILES
O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1- InChIKey
ZGVIUMKHTXKKOX-UHFFFAOYSA-N- Molecular formula
- C16H15NO4S
- Average molar mass
- 317.4 g/mol
- Monoisotopic mass
- 317.07217913
Names & identifiers
- Preferred name
- 3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
- IUPAC
- 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid
- English name
- 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulphonyl)benzoic acid
- Molecular formula
- C16H15NO4S
- Molecular weight
- 317.36
Names & synonyms
327092-81-93-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acidDTXSID20351900RefChem:1066643DTXCID10302966AKR1C3-IN-13-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acidMFCD011975503-(3,4-Dihydroisoquinolin-2(1H)-ylsulphonyl)benzoic acid3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acidTimTec1_006094
Show more names
CRT0036521BAS 05946210AKR1C3 inhibitor 1AKR1C3-IN-1, 10 mM in DMSOAKR-1C3-IN-1,inhibit,AKR1C3IN1,AKR1C3 IN 1,Inhibitor
Oprea1_065304CHEMBL15664923-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzoic acidEU-00406963-(3,4-Dihydroisoquinoline-2(1H)-sulfonyl)benzoic acidBenzoic acid, 3-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid, 3-[(3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]-ZERO/006075
Database identifiers
- CAS
327092-81-9- PubChem CID
- 712934
- DTXSID
DTXSID20351900- ChEMBL
CHEMBL1566492
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 513
Experimental & physicochemical properties
Solubility26.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 555.1 · 555.1±60.0 °C(Predicted)
- Density
- 1.397 · 1.397±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 33 mg/ml; · DMF: 33 mg/ml; DMSO: 25 mg/ml; Ethanol: Slightly soluble; PBS (pH 7.2): 0.25 mg/ml
- form
- A solid
- pka
- 3.72 · 3.72±0.10(Predicted)
- color
- Light yellow to yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2933499090 · 2933499090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933499090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesAKR1C3-IN-1 is a potent, highly selective inhibitor of AKR1C3, with an IC50 of 13 nM.
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Compound notes
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