1,3-Thiazol-4-ylmethanamine

HCID 15063652

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Grundinformationen

CAS: 16188-30-0
Standard-SMILES: NCc1cscn1
InChIKey: YFEQTUUFQKDATK-UHFFFAOYSA-N
Summenformel: C4H6N2S
Durchschnittliche Molmasse: 114,17 g/mol
Monoisotopische Masse: 114,02516937

Namen und Bezeichner

Bevorzugter Name: 1,3-Thiazol-4-ylmethanamine
IUPAC: 1,3-thiazol-4-ylmethanamine
Englischer Name: Thiazol-4-ylmethanamine
Summenformel: C4H6N2S
Molmasse: 114.17

Namen und Synonyme

1,3-thiazol-4-ylmethanamineRefChem:415725827-339-416188-30-0Thiazol-4-ylmethanamine4-THIAZOLEMETHANAMINEC-THIAZOL-4-YL-METHYLAMINE1,3-thiazol-4-ylmethylamineMFCD06797207(1,3-thiazol-4-yl)methanamine1-(1,3-thiazol-4-yl)methanamine4-aminomethylthiazole

Weitere Namen anzeigen

ALINDA 2684-(aminomethyl)thiazoleC-THIAZOL-4-YL-METHYLAMINE HCl salt1,3-Thiazol-4-ylmethanamine hydrochloride

(Thiazol-4-yl)methanamineSCHEMBL1190495SCHEMBL1339121SCHEMBL1751931SCHEMBL10874669(1,3-thiazol-4-ylmethyl)amineDTXSID20567726YFEQTUUFQKDATK-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 16188-30-0
PubChem CID: 15063652
DTXSID: DTXSID20567726
EC Number: 827-339-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 67,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 7
Formalladung: 0
Komplexität: 57

Physikochemische Eigenschaften

Schmelzpunkt: 241.5 · 241.5-242.5 °C(Solv: ethanol (64-17-5))
Siedepunkt: 90 · 90-93 °C(Press: 12 Torr)
Dichte: 1.239 · 1.239±0.06 g/cm3(Predicted)
pka: 7.62 · 7.62±0.29(Predicted)
InChI: InChI=1S/C4H6N2S/c5-1-4-2-7-3-6-4/h2-3H,1,5H2
InChIKey: YFEQTUUFQKDATK-UHFFFAOYSA-N
SMILES: S1C=C(CN)N=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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. 4 (66.7%)；Skin Corr. 1B (33.3%)；Skin Irrit. 2 (66.7%)；Eye Dam. 1 (33.3%)；Eye Irrit. 2A (33.3%)；STOT SE 3 (100%)

Sicherheitsdaten

hazard_code: Xi

Chemie und Industrie

Anwendungen

Verwenden(1,3-Thiazol-4-ylmethyl)amine is used as a reactant in the preparation of quinazoline antifolate thymidylate synthase inhibitors via replacement of glutamic acid.