Basic information
- CAS
119733-44-7- Standard SMILES
CN(C(=O)OC1OC(C(=O)O)C(O)C(O)C1O)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21- InChIKey
IFPBIAXQORQOIY-FQAKDOLHSA-N- Molecular formula
- C24H25Cl2NO8
- Average molar mass
- 526.4 g/mol
- Monoisotopic mass
- 525.0957221
Names & identifiers
- Preferred name
- 6-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- IUPAC
- 6-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- Sertraline Carbamoyl Glucuronide
- Molecular formula
- C24H25Cl2NO8
- Molecular weight
- 526.36
Names & synonyms
6-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid1-O-{[4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}hexopyranuronic acidSertraline Carbamoyl GlucuronideDTXSID709230951-o-{[(1s,4s)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}hexopyranuronic acidDB-242708CS-04537596-((((1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl)(methyl)carbamoyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidSertraline Carbamoyl-O-glucuronidsertraline carbamoyl-O-glucuronideSertraline carbamoyl--D-glucuronideSertraline carbamoyl-β-D-glucuronide
Show more names
(1S-cis)-1-[[4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenyl]methycarbamate]--D-glucopyranuronic Acid(1S-cis)-1-[[4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenyl]methycarbamate]-b-D-glucopyranuronic Acid
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 774
Physicochemical properties
- Melting point
- 173 · 173-176°C
- Boiling point
- 726.601 · 726.601±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.571 · 1.571±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
- solubility
- Chloroform (Slightly, Heated), Methanol (Slightly)
- pka
- 2.713 · 2.713±0.70(predicted)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- FDA UNII
- 42 M7V4CERF · 42M7V4CERF
- HS Code
- 2938909090 · 2938909090
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
- 2938909090
Chemistry & industry
Applications
UsesThe major metabolite of the antidepressant Sertraline.
Suppliers13 total
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
BOC Sciences16314854226 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海甄准生物科技有限公司
Related reactions
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Compound notes
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