CAS 350595-57-2 (3S)-3-methylmorpholine (HCID 12012220)

基本情報

CAS: 350595-57-2
標準SMILES: C[C@H]1COCCN1
InChIKey: SFWWGMKXCYLZEG-YFKPBYRVSA-N
分子式: C5H11NO
平均分子量: 101.15 g/mol
単同位体質量: 101.08406397

名称と識別子

優先名称: (3S)-3-methylmorpholine
IUPAC: (3S)-3-methylmorpholine
現地名: (3S)-3-メチルモルホリン
英語名: 3S-3-methylmorpholine
分子式: C5H11NO
分子量: 101.15

名称と別名

(3S)-3-MethylmorpholineRefChem:401410635-416-7(S)-3-Methylmorpholine350595-57-2(S)-3-Methyl-morpholine(S)-3-methyl morpholineMFCD03840369Morpholine, 3-methyl-, (3S)-SCHEMBL16926DTXSID00475799CS-M0392

名称をさらに表示

(3S)-3-メチルモルホリン(S)-3-メチルモルホリン(S)-3-MethylMorpholine HCl3S-3-Methylmorpholine(WX604204)high quality 3S-3-METHYLMORPHOLINE

AKOS0062387893S-3-METHYLMORPHOLINE(S);-3-Methylmorpholine3-Methyl-morpholineAM8037553-(S)-methylmorpholineA6150SCHEMBL1609639

データベース識別子

CAS: 350595-57-2
PubChem CID: 12012220
DTXSID: DTXSID00475799
EC Number: 635-416-7
Nikkaji: J3.462.318J

物性

構造計算による物性

XLogP: -0.1
極性表面積: 21.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 56

物理化学的性質

沸点: 137.1 · 137.1±15.0 °C(Predicted)
比重(密度): 0.891 · 0.891±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 9.03 · 9.03±0.40(Predicted)
外見: liquid
色: colourless
InChI: InChI=1S/C5H11NO/c1-5-4-7-3-2-6-5/h5-6H,2-4H2,1H3/t5-/m0/s1
InChIKey: SFWWGMKXCYLZEG-YFKPBYRVSA-N
SMILES: N1CCOC[C@@H]1C

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

安全データ

ridadr: 2735
hs_code: 2934999090
risk_code: 22
hazard_code: Xn
hazard_class: 8
packing_group: Ⅲ

化学と産業

応用分野

使用(3S)-3-Methylmorpholine is useful in preparation of morpholinopyrimidine derivatives as mTOR kinase inhibitors for the treatment of diseases mediated by mTOR kinase and/or one or more PI3K enzymes