Molecular formula
C19H22N3NaO4S

SMILES
CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)[O-])C.[Na+]

Fragrance
Odorless	68.84%
Roasted	23.82%
Nutty	23.5%
Meaty	21.86%
Savory	21.46%
Cooked	21.22%
Popcorn	20.33%
Cooling	20.21%
Bitter	18.94%
Burnt	16.87%

 

Flavor
Bitter	89.44%
Odorless	27.31%
Bland	20.05%
Cedarleaf	19.45%
Sweet-like	18.78%
Nitrile	18.69%
Taco	17.61%
Heather	17.56%
Very strong	17.45%
Bread crust	17.44%

 

Odor impact est.
Low

pKa est.
3.07 (weak acid)

Molecular weight
411.5 g/mol

Flash point

• 255.21 ˚C est.

Primarily used as a synthetic building block and intermediate in pharmaceutical research, the sodium salt of this rigid bicyclic carboxylate provides a defined scaffold for medicinal chemistry exploration and for constructing more complex amide-containing frameworks. The sodium carboxylate form can improve solubility and handling in iterative synthesis, library generation, SAR studies, and small-scale formulation screening. It is commonly evaluated as a specialized reagent or building block in drug discovery programs, and may be used in academic and industrial laboratories as a starting material for asymmetric or stereocontrolled synthetic routes.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	9.54
methanol	11.59
isopropanol	3.69
water	2.51
ethyl acetate	4.46
n-propanol	5.71
acetone	6.69
n-butanol	4.49
acetonitrile	8.47
DMF	42.05
toluene	0.59
isobutanol	2.94
1,4-dioxane	8.59
methyl acetate	5.86
THF	15.15
2-butanone	6.07
n-pentanol	3.82
sec-butanol	2.74
n-hexane	0.04
ethylene glycol	10.39
NMP	28.94
cyclohexane	0.07
DMSO	24.13
n-butyl acetate	4.67
n-octanol	1.95
chloroform	17.87
n-propyl acetate	4.06
acetic acid	22.73
dichloromethane	13.38
cyclohexanone	10.75
propylene glycol	7.25
isopropyl acetate	2.54
DMAc	40.13
2-ethoxyethanol	20.14
isopentanol	3.4
n-heptane	0.04
ethyl formate	9.88
1,2-dichloroethane	6.77
n-hexanol	3.38
2-methoxyethanol	35.7
isobutyl acetate	2.83
tetrachloromethane	1.69
n-pentyl acetate	4.0
transcutol	18.41
n-heptanol	2.86
ethylbenzene	0.51
MIBK	3.45
2-propoxyethanol	25.07
tert-butanol	2.27
MTBE	0.63
2-butoxyethanol	16.35
propionic acid	9.13
o-xylene	0.51
formic acid	42.68
diethyl ether	1.26
m-xylene	0.55
p-xylene	0.83
chlorobenzene	2.04
dimethyl carbonate	6.21
n-octane	0.04
formamide	44.18
cyclopentanone	15.4
2-pentanone	4.51
anisole	1.55
cyclopentyl methyl ether	2.19
gamma-butyrolactone	22.51
1-methoxy-2-propanol	18.99
pyridine	8.56
3-pentanone	2.94
furfural	29.01
n-dodecane	0.05
diethylene glycol	34.45
diisopropyl ether	0.27
tert-amyl alcohol	1.81
acetylacetone	7.16
n-hexadecane	0.06
acetophenone	4.42
methyl propionate	5.78
isopentyl acetate	4.42
trichloroethylene	20.01
n-nonanol	2.04
cyclohexanol	2.27
benzyl alcohol	4.89
2-ethylhexanol	1.65
isooctanol	2.06
dipropyl ether	0.94
1,2-dichlorobenzene	2.92
ethyl lactate	7.4
propylene carbonate	12.27
n-methylformamide	26.92
2-pentanol	1.53
n-pentane	0.04
1-propoxy-2-propanol	11.13
1-methoxy-2-propyl acetate	7.89
2-(2-methoxypropoxy) propanol	10.42
mesitylene	0.32
ε-caprolactone	11.79
p-cymene	0.62
epichlorohydrin	24.34
1,1,1-trichloroethane	4.4
2-aminoethanol	13.16
morpholine-4-carbaldehyde	32.93
sulfolane	26.1
2,2,4-trimethylpentane	0.03
2-methyltetrahydrofuran	4.65
n-hexyl acetate	3.88
isooctane	0.02
2-(2-butoxyethoxy)ethanol	14.22
sec-butyl acetate	1.98
tert-butyl acetate	2.23
decalin	0.07
glycerin	22.06
diglyme	20.5
acrylic acid	13.19
isopropyl myristate	1.32
n-butyric acid	10.78
acetyl acetate	3.82
di(2-ethylhexyl) phthalate	4.01
ethyl propionate	3.32
nitromethane	34.63
1,2-diethoxyethane	3.3
benzonitrile	6.71
trioctyl phosphate	2.81
1-bromopropane	1.7
gamma-valerolactone	37.42
n-decanol	1.4
triethyl phosphate	3.12
4-methyl-2-pentanol	1.25
propionitrile	5.82
vinylene carbonate	15.91
1,1,2-trichlorotrifluoroethane	35.54
DMS	4.85
cumene	0.48
2-octanol	1.37
2-hexanone	3.87
octyl acetate	2.23
limonene	0.63
1,2-dimethoxyethane	14.4
ethyl orthosilicate	2.33
tributyl phosphate	2.83
diacetone alcohol	7.68
N,N-dimethylaniline	1.45
acrylonitrile	11.52
aniline	2.19
1,3-propanediol	18.16
bromobenzene	1.42
dibromomethane	5.86
1,1,2,2-tetrachloroethane	13.59
2-methyl-cyclohexyl acetate	3.64
tetrabutyl urea	5.17
diisobutyl methanol	0.87
2-phenylethanol	6.87
styrene	0.53
dioctyl adipate	2.95
dimethyl sulfate	11.89
ethyl butyrate	3.22
methyl lactate	11.42
butyl lactate	7.76
diethyl carbonate	3.1
propanediol butyl ether	12.08
triethyl orthoformate	2.71
p-tert-butyltoluene	0.51
methyl 4-tert-butylbenzoate	5.86
morpholine	12.77
tert-butylamine	0.73
n-dodecanol	0.94
dimethoxymethane	15.02
ethylene carbonate	11.24
cyrene	17.34
2-ethoxyethyl acetate	7.25
2-ethylhexyl acetate	3.22
1,2,4-trichlorobenzene	3.78
4-methylpyridine	5.7
dibutyl ether	0.83
2,6-dimethyl-4-heptanol	0.87
DEF	7.79
dimethyl isosorbide	16.95
tetrachloroethylene	8.75
eugenol	10.63
triacetin	5.88
span 80	7.83
1,4-butanediol	9.35
1,1-dichloroethane	4.65
2-methyl-1-pentanol	2.97
methyl formate	20.2
2-methyl-1-butanol	2.82
n-decane	0.08
butyronitrile	5.54
3,7-dimethyl-1-octanol	1.63
1-chlorooctane	0.52
1-chlorotetradecane	0.24
n-nonane	0.06
undecane	0.06
tert-butylcyclohexane	0.05
cyclooctane	0.03
cyclopentanol	4.07
tetrahydropyran	3.49
tert-amyl methyl ether	0.74
2,5,8-trioxanonane	14.2
1-hexene	0.26
2-isopropoxyethanol	9.53
2,2,2-trifluoroethanol	19.38
methyl butyrate	5.19

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