rel-2-Chloro-5-(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)benzoic acid

HCID 32335

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

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

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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