基本情報
- CAS
1132-68-9- 標準SMILES
N[C@@H](Cc1ccc(F)cc1)C(=O)O- InChIKey
XWHHYOYVRVGJJY-QMMMGPOBSA-N- 分子式
- C9H10FNO2
- 平均分子量
- 183.18 g/mol
- 単同位体質量
- 183.06955672
名称と識別子
- 優先名称
- 4-fluoro-L-phenylalanine
- IUPAC
- (2S)-2-amino-3-(4-fluorophenyl)propanoic acid
- 現地名
- 4-フルオロ-L-フェニルアラニン
- 英語名
- L-4-Fluorophenylalanine
- 分子式
- C9H10FNO2
- 分子量
- 183.18
名称と別名
名称をさらに表示
データベース識別子
- CAS
1132-68-9、60-17-3- PubChem CID
- 716312
- DTXSID
DTXSID201017098- ChEMBL
CHEMBL1235242- ChEBI
CHEBI:44909- UNII
- E2K2VDK6KK
- EC Number
- 200-459-9、601-248-8
- Nikkaji
- J863J
物性
構造計算による物性
- XLogP
- -1.9
- 極性表面積
- 63.3 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 178
物理化学的性質
- 融点
- 255 °C · ~255 °C (dec.)
- 比旋光度
- -26.5 · -26.5 º (c=1, H2O 25 ºC)
- 沸点
- 313.3 · 313.3±32.0 °C(Predicted)
- 比重(密度)
- 1.1939 · 1.1939 (estimate)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 酸解離定数(Pka)
- 2.2 · 2.20±0.10(Predicted)
- 外見
- powder to crystal
- 色
- White to Almost white
- 水溶解度
- 0.5 M · 水および 0.5M HCl (50 mg/ml) に可溶。
- BRN
- 2416148 · 2416148
- InChI
- InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
- InChIKey
- XWHHYOYVRVGJJY-QMMMGPOBSA-N
- SMILES
- C(O)(=O)[C@H](CC1=CC=C(F)C=C1)N
- CAS データベース
- 1132 · 1132-68-9(CAS DataBase Reference)
化学的性質
化学的特性white to off-white powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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.;Reported as not meeting GHS hazard criteria per 1 of 3 reports by companies.;There are 2 notifications provided by 2 of 3 reports by companies with hazard statement code(s).;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
安全データ
- wgk
- 3
- rtecs
- DW1765000
- hs_code
- 29224999
- hazard_note
- Harmful
- safety_code
- 23-24/25
化学と産業
応用分野
使用4-Fluoro-L-phenylalanine is a substrate for tyrosine hydroxylase (TH) that has been used to study the regulation of that enzyme.
調製方法
純化方法It is recrystallised from aqueous EtOH. The (R)-N-acetyl derivative has m 142-145o, [] D -38.6o (c 8, EtOH). [Bennett & Nieman J Am Chem Soc 72 1800 1950, Beilstein 14 III 1268.]
上流・下流製品情報
上流原料
下流製品
サプライヤー6 社
補足説明
定義ChEBI: A L-phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 4 on the benzene ring is replaced by a fluoro group.
関連反応
化合物ノート
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