(2Z)-3-(4-Iodophenyl)-2-mercapto-2-propenoic acid
Grundinformationen
- CAS
179528-45-1- Standard-SMILES
O=C(O)/C(S)=C/c1ccc(I)cc1- InChIKey
DJCVSFWGKYHMKH-YVMONPNESA-N- Summenformel
- C9H7IO2S
- Durchschnittliche Molmasse
- 306,12 g/mol
- Monoisotopische Masse
- 305,92115
Überblick
(Z)-3-(4-iodophenyl)-2-mercaptoacrylic acid is an organoiodine compound that is acrylic acid in which the vinylic hydrogens at positions 2 and 3 are replaced by mercapto and 4-iodophenyl groups respectively (the Z geoisomer). It has a role as an apoptosis inhibitor and a calpain inhibitor. It is a member of cinnamic acids, an organoiodine compound and a thioenol. It is functionally related to a trans-cinnamic acid.
Namen und Bezeichner
- Bevorzugter Name
- (2Z)-3-(4-Iodophenyl)-2-mercapto-2-propenoic acid
- IUPAC
- (Z)-3-(4-iodophenyl)-2-sulfanylprop-2-enoic acid
- Englischer Name
- 3-(4-Iodophenyl)-2-mercapto-(Z)-2-propenoic acid
- Summenformel
- C9H7IO2S
- Molmasse
- 306.12
Namen und Synonyme
pd 150606179528-45-1PD-150606DTXSID40431672RefChem:858782(2Z)-3-(4-iodophenyl)-2-mercapto-2-Propenoic acidDTXCID70382502663-136-5pd1506063-(4-Iodophenyl)-2-mercapto-(Z)-2-propenoic acidPD 150,606(Z)-3-(4-iodophenyl)-2-mercaptoacrylic acid
Weitere Namen anzeigen
CS-2366PD150606 (PD 150606PD150606, 10 mM in DMSOPD 150606, Calpain inhibitor
CHEMBL366254426821-41-2(Z)-3-(4-Iodophenyl)-2-sulfanylprop-2-enoic acid(Z)-3-(4-iodophenyl)-2-sulfanyl-prop-2-enoic acid(Z)-3-(4-Iodophenyl)-2-mercapto-2-propenoic acidMFCD00949076C9H7IO2S3-(4-iodophenyl)-2Z-mercapto-2-propenoic acid
Datenbank-Bezeichner
- CAS
179528-45-1- PubChem CID
- 9839500
- DTXSID
DTXSID40431672- ChEMBL
CHEMBL366254- ChEBI
CHEBI:130910
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 38,3 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 220
Physikochemische Eigenschaften
- Siedepunkt
- 410.4 · 410.4±45.0 °C(Predicted)
- Dichte
- 1.901 · 1.901±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- 20 mg/mL · DMSO: >20mg/mL
- Aggregatzustand
- powder
- pka
- 2.98 · 2.98±0.10(Predicted)
- Farbe
- yellowish
- Stabilität
- 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20° for up to 3 months.
- InChI
- 1S/C9H7IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-
- InChIKey
- DJCVSFWGKYHMKH-YVMONPNESA-N
- SMILES
- OC(=O)\C(S)=C\c1ccc(I)cc1
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Sicherheitsdaten
- wgk
- WGK 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25-37/38-41-43
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Chemie und Industrie
Anbieter37 Anbieter
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
InvivoChem中国13549236410 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
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BOC Sciences1-631-485-4226; 16314854226 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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