CAS 16188-30-0 1,3-Thiazol-4-ylmethanamine (HCID 15063652)

基本情報

CAS: 16188-30-0
標準SMILES: NCc1cscn1
InChIKey: YFEQTUUFQKDATK-UHFFFAOYSA-N
分子式: C4H6N2S
平均分子量: 114.17 g/mol
単同位体質量: 114.02516937

名称と識別子

優先名称: 1,3-Thiazol-4-ylmethanamine
IUPAC: 1,3-thiazol-4-ylmethanamine
現地名: 4-チアゾールメタンアミン
英語名: Thiazol-4-ylmethanamine
分子式: C4H6N2S
分子量: 114.17

名称と別名

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

名称をさらに表示

4-チアゾールメタンアミン(1,3-チアゾール-4-イルメチル)アミン DIHYDROCHLORIDE(1,3-チアゾール-4-イルメチル)アミン1,3-チアゾール-4-イルメタンアミン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

データベース識別子

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

物性

構造計算による物性

XLogP: -0.2
極性表面積: 67.2 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 7
形式電荷: 0
複雑度: 57

物理化学的性質

融点: 241.5 · 241.5-242.5 °C(Solv: ethanol (64-17-5))
沸点: 90 · 90-93 °C(Press: 12 Torr)
比重(密度): 1.239 · 1.239±0.06 g/cm3(Predicted)
酸解離定数(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

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

安全データ

hazard_code: Xi

化学と産業

応用分野

使用(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.

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化合物ノート

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