HC-030031

HCID 1150897CAS 349085-38-7

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Grundinformationen

Standard-SMILES: CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Summenformel: C18H21N5O3
Durchschnittliche Molmasse: 355,4 g/mol
Monoisotopische Masse: 355,16443955

Namen und Bezeichner

Bevorzugter Name: HC-030031
IUPAC: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
Englischer Name: 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide
Summenformel: C18H21N5O3
Molmasse: 355.39

Namen und Synonyme

349085-38-7HC-030031HC 030031MU78VFH9C7HC0300312-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(4-(propan-2-yl)phenyl)acetamideRefChem:145384631-548-42-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide1,2,3,6-Tetrahydro-1,3-dimethyl-N-[4-(1-methylethyl)phenyl]-2,6-dioxo-7H-purine-7-acetamide

Weitere Namen anzeigen

CS-828HC 030031 1GTOSLAB 829227HC-030031, TRPA1 blockerHC-030031, 10 mM in DMSOHC-030031 (TOSLAB-829227)TrpA1 Antagonist, HC-030031

C18H21N5O3MFCD02007349UNII-MU78VFH9C7CHEMBL10863102-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-N-(4-isopropylphenyl)acetamide1,2,3,6-Tetrahydro-1,3-dimethyl-N-(4-(1-methylethyl)phenyl)-2,6-dioxo-7H-purine-7-acetamide2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl)-N-(4-isopropylphenyl)acetamide7H-Purine-7-acetamide, 1,2,3,6-tetrahydro-1,3-dimethyl-N-(4-(1-methylethyl)phenyl)-2,6-dioxo-

Datenbank-Bezeichner

CAS: 349085-38-7
PubChem CID: 1150897
DTXSID: DTXSID10360763
ChEMBL: CHEMBL1086310
ChEBI: CHEBI:232895
UNII: MU78VFH9C7
EC Number: 631-548-4
Nikkaji: J2.751.526F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 87,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 26
Formalladung: 0
Komplexität: 573

Physikochemische Eigenschaften

Schmelzpunkt: 221 · 221-223°C
Dichte: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: room temp
Löslichkeit: 10 mg/mL, · DMSO: soluble10mg/mL, clear
Aggregatzustand: White solid
pka: 13.71 · 13.71±0.70(Predicted)
Farbe: white to beige
Stabilität: 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 3 months.
InChI: InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
SMILES: N1(CC(NC2=CC=C(C(C)C)C=C2)=O)C2=C(N(C)C(=O)N(C)C2=O)N=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25
hazard_code: T
safety_code: 45
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungTransient receptor potential cation channel A1 (TRPA1) is an ankyrin-like ion channel which acts as a sensor for chemical irritants, pain, and cold. It is activated by allyl isothiocyanate (AITC), formalin, hydrogen peroxide, tear gas, and other compounds. HC-030031 is a selective TRPA1 blocker, antagonizing TRPA1-mediated calcium influx induced by AITC and formalin (IC50s = 6.2 and 5.3 μM, respectively). It does not block currents mediated by TRPV1, TRPV3, TRPV4 hERG, or NaV1.2 channels. HC-030031 can be used in cells or delivered to animals orally, by inhalation, or by injection. Oral administration (100 mg/kg) of HC-030031 significantly reversed mechanical hypersensitivity in rat models of chronic inflammatory or neuropathic pain, while local injection (100 μg) into inflamed mouse hind paws attenuated mechanical, but not heat, hypersensitivity.

VerwendenA TRPA1 (transient receptor potential) selective antagonist, attenuates inflammatory- and neuropathy-induced mechanical hypersensitivity.