Basic information
- CAS
24358-29-0- Standard SMILES
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)C1- InChIKey
IFXSWTIWFGIXQO-AOOOYVTPSA-N- Molecular formula
- C14H18ClNO4S
- Average molar mass
- 331.8 g/mol
- Monoisotopic mass
- 331.06450674
Overview
Tibric acid is a small molecule drug. Tibric acid has a monoisotopic molecular weight of 331.06 Da.
Names & identifiers
- Preferred name
- rel-2-Chloro-5-(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)benzoic acid
- IUPAC
- 2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid
- English name
- 2-chloro-5-(3,5-dimethylpiperidinosulphonyl)benzoic acid
- Molecular formula
- C14H18ClNO4S
- Molecular weight
- 331.82
Names & synonyms
Tibric acid37087-94-8Acide tibriqueAcido tibricoAcidum tibricumLK312SQ24ZCP-18524CP-18,524RefChem:930634rel-2-Chloro-5-(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)benzoic acid253-344-0Tibric acid (nonstereospecific)
Show more names
Benzoic acid, 2-chloro-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-
EINECS 246-198-4BRN 1596377Benzoic acid, 2-chloro-5-((3,5-dimethyl-1-piperidinyl)sulfonyl)-, (cis)-2-Chloro-5-(3,5-dimethylpiperidinosulphonyl)benzoic acidBENZOIC ACID, 2-CHLORO-5-(3,5-DIMETHYLPIPERIDINOSULFONYL)-2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid5-20-04-00192 (Beilstein Handbook Reference)tibricacid
Database identifiers
- CAS
24358-29-0、37087-94-8- PubChem CID
- 32335
- DTXSID
DTXSID1020277- ChEMBL
CHEMBL2104748- UNII
- LK312SQ24Z
- EC Number
- 246-198-4、253-344-0
- Nikkaji
- J16.711H
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 480
Physicochemical properties
- Boiling point
- 488.2 · 488.2±55.0 °C(Predicted)
- Density
- 1.178 · 1.1780 (rough estimate)
- refractive index
- 1.563 · 1.5630 (estimate)
- pka
- 2.52 · 2.52±0.25(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers4 total
Ryan Scientific, Inc.[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]
宝欧信特生物科技(苏州)有限公司51288865780 · [email protected]
Related reactions
4 records
Compound notes
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