Basic information
- CAS
90536-15-5- Standard SMILES
O=C(O)C(S)Cc1ccccc1- InChIKey
HGIOOMCLOWLFTJ-UHFFFAOYSA-N- Molecular formula
- C9H10O2S
- Average molar mass
- 182.24 g/mol
- Monoisotopic mass
- 182.04015073
Names & identifiers
- Preferred name
- 3-Phenyl-2-sulfanylpropanoic acid
- IUPAC
- 3-phenyl-2-sulfanylpropanoic acid
- English name
- PD 145305
- Molecular formula
- C9H10O2S
- Molecular weight
- 182.24
Names & synonyms
3-phenyl-2-sulfanylpropanoic acid90536-15-5RefChem:504865822-093-4pd 145305CHEMBL41269793-phenyl-2-sulfanyl-propanoic AcidBenzylthioglykolsaureSCHEMBL4984533-phenyl-2-sulfanylpropanoicacid2-mercapto-3-phenylpropanoic acidBDBM50271836
Show more names
PD 145305(solution in ethanol)Benzenepropanoic acid, α-mercapto-S(+)-2-mercapto-3-phenylpropionic acid
MFCD12152788DA-66520HY-111176CS-0034529EN300-45335G63989F601396
Database identifiers
- CAS
90536-15-5- PubChem CID
- 4702
- ChEMBL
CHEMBL4126979- EC Number
- 822-093-4
- Nikkaji
- J2.676.991D
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 153
Physicochemical properties
- Melting point
- 46 °C · 46 °C
- Boiling point
- 184 · 184-187 °C(Press: 11-12 Torr)
- Density
- 1.232 · 1.232±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 20 mg/ml · ≤20mg/ml in ethanol;20mg/ml in DMSO;20mg/ml in dimethyl formamide
- pka
- 3.6 · 3.60±0.10(Predicted)
- form
- solution in ethanol.
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H302-H335-H315-H319
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H314-H302-H335-H315-H319
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesPD 145305 is an inactive analog of PD 150606 , a selective inhibitor of calpains (Kis = 0.21 and 0.37 μM for μ- and m-calpain, respectively). It is inactive at concentrations up to 500 μM.
Suppliers12 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
南京芊亿达新材料科技有限公司15384069853 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
泰迩生物医药泰州有限公司052386810091 · [email protected]
湖州浦瑞生物医药技术有限公司+86-0572-2745768 +86-13816075732 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
广州优南科技有限公司020-82000279 18988941452 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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