Basic information
- CAS
332358-90-4- Standard SMILES
CC1(C)Cc2ccccc2C(CSc2ccccc2C(=O)O)=N1- InChIKey
FHOXRVCLHWCBCV-UHFFFAOYSA-N- Molecular formula
- C19H19NO2S
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 325.11365002
Names & identifiers
- Preferred name
- 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid
- IUPAC
- 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid
- English name
- 2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl-methylsulfanyl)-benzoic acid
- Molecular formula
- C19H19NO2S
- Molecular weight
- 325.42
Names & synonyms
332358-90-42-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid2-(((3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl)thio)benzoic acidRefChem:2490502-(3,3-DIMETHYL-3,4-DIHYDRO-ISOQUINOLIN-1-YL-METHYLSULFANYL)-BENZOIC ACID2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-ylmethylsulfanyl)-benzoic acid2-(((3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)methyl)thio)benzoic acid2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid2-{[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl]sulfanyl}benzoic acidChemDiv2_003691Oprea1_789738Oprea1_808539
Show more names
Benzoic acid, 2-[[(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]-
MLS000716460CHEMBL1524527DTXSID201153620HMS1379H17HMS2658H05STK538208AKOS000300935CCG-108444
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 75 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 474
Experimental & physicochemical properties
Solubility43.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 472.4 · 472.4±45.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 3.36 · 3.36±0.36(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers6 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
ASINEX-REAG[email protected]
MATRIX[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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