(S)-(-)-1-(4-メトキシフェニル)エチルアミン

(S)-1-(4-Methoxyphenyl)ethylamine

HCID 793467CAS 41851-59-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc([C@H](C)N)cc1
InChIKey: JTDGKQNNPKXKII-ZETCQYMHSA-N
分子式: C9H13NO
平均分子量: 151.21 g/mol
単同位体質量: 151.09971404

名称と識別子

優先名称: (S)-1-(4-Methoxyphenyl)ethylamine
IUPAC: (1S)-1-(4-methoxyphenyl)ethanamine
現地名: (S)-(-)-1-(4-メトキシフェニル)エチルアミン
英語名: (S)-(-)-1-(4-Methoxyphenyl)ethylamine
分子式: C9H13NO
分子量: 151.21

名称と別名

(S)-1-(4-Methoxyphenyl)ethylamine(alphaS)-4-Methoxy-alpha-methylbenzenemethanamineRefChem:407781609-962-141851-59-6(S)-(-)-1-(4-Methoxyphenyl)ethylamine(s)-1-(4-methoxyphenyl)ethanamine(1s)-1-(4-methoxyphenyl)ethanamine(S)-1-(4-Methoxy-phenyl)-ethylamineMFCD00671660(1S)-1-(4-methoxyphenyl)ethan-1-amine(-)-[(S)-1-(4-Methoxyphenyl)ethyl]amine

名称をさらに表示

(S)-(-)-1-(4-メトキシフェニル)エチルアミン(S)-α-メチル-4-メトキシベンゼンメタンアミン(S)-1-(4-メトキシフェニル)エタンアミン[S,(-)]-p-メトキシ-α-メチルベンジルアミン(S)-4-メトキシ-α-メチルベンゼンメタンアミン(1S)-1-(4-メトキシフェニル)エタンアミン(S)-4-メトキシ-α-メチルベンジルアミン(S)-(-)-4-メトキシ-α-メチルベンジルアミン(1S)-1-(4-メトキシフェニル)エチルアミン(S)-(−)-4-メトキシ-Α-メチルベンジルアミン(S)-1-(4-METHOEthyl Acetate Impurity 83S-P-METHOXYPHENYLETHYLAMINE(s)-p-methoxy-ethylbenzylamineS(-)-1-(4-Methoxyphenyl)EthylaS - the Methoxy phenethylaMineS-1-(P-METHOXYPHENYL)ETHYLAMINE

(1S)-1-(4-methoxyphenyl)ethylamines-(-)-1-(4-methoxyphenyl)ethylamineEN300-112624[(1S)-1-[4-(Methyloxy)phenyl]ethyl]amine{(1S)-1-[4-(methyloxy)phenyl]ethyl}amine(S)-1-(4-methoxyphenyl)ethan-1-amineUNII-6GC7UU4LDVEC 609-962-1

データベース識別子

CAS: 41851-59-6、6298-96-0
PubChem CID: 793467
DTXSID: DTXSID00355183
UNII: BDP7534CFN
EC Number: 609-962-1
Nikkaji: J57.086I

物性

構造計算による物性

XLogP: 1.6
極性表面積: 35.3 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: 2
重原子数: 11
形式電荷: 0
複雑度: 108

物理化学的性質

融点: -20 °C · <-20°C
沸点: 65 °C · 65°C 0,38mm
比旋光度: -32 · -32 º (neat)
比重(密度): 1.024 g/mL · 1.024 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.533
闪点: 65 °C/0.38mm · 65°C/0.38mm
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
外見: clear liquid
酸解離定数(Pka): 9.29 · 9.29±0.10(Predicted)
色: Colorless to Light yellow to Light orange
BRN: 3196456 · 3196456
InChI: 1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m0/s1
InChIKey: JTDGKQNNPKXKII-ZETCQYMHSA-N
SMILES: COc1ccc(cc1)[C@H](C)N
CAS データベース: 41851 · 41851-59-6(CAS DataBase Reference)

化学的性質

化学的特性Colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (72.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 155 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/10727

Hazard Classes and CategoriesAcute Tox. 4 (72.3%)

安全データ

F: 10-34
wgk: 3
ridadr: UN 2735 8/PG 3
hs_code: 29214200
risk_code: 34
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 1 件

使用(S)-()-4-Methoxy-α-methylbenzylamine is employed in the synthesis of S(+)-4-(1-phenylethylamino)quinazolines, as human immunoglobuline E inhibitor and haloaryl-β-amino acids. It is also used as a precursor to prepare chiral intermediate in the total synthesis of solanoeclepin A.