CAS 32161-30-1 3,4-Dimethoxyphenylalanine, L- (HCID 10632946)

基本情報

CAS: 32161-30-1
標準SMILES: COc1ccc(C[C@H](N)C(=O)O)cc1OC
InChIKey: VWTFNYVAFGYEKI-QMMMGPOBSA-N
分子式: C11H15NO4
平均分子量: 225.24 g/mol
単同位体質量: 225.10010796

名称と識別子

優先名称: 3,4-Dimethoxyphenylalanine, L-
IUPAC: (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid
現地名: 3,4-ジメトキシ-L-フェニルアラニン
英語名: 3,4-Dimethoxy-L-phenylalanine
分子式: C11H15NO4
分子量: 225.24

名称と別名

32161-30-13,4-Dimethoxy-L-phenylalanine3-(3,4-Dimethoxyphenyl)-L-alanineL-Veratrylglycine3-METHOXY-O-METHYL-L-TYROSINEL-Tyrosine, 3-methoxy-O-methyl-(S)-3,4-Dimethoxyphenylalanine3,4-Dimethoxyphenylalanine, L-L-DimethoxyphenylalanineUNII-GC6UEI64ECGC6UEI64ECbeta-(3,4-Dimethoxyphenyl)-L-alanine

名称をさらに表示

3,4-ジメトキシ-L-フェニルアラニン(S)-2-アミノ-3-(3,4-ジメトキシフェニル)プロパン酸(S)-2-アミノ-3-(3,4-ジメトキシフェニル)プロピオン酸3,4-ジメトキシフェニルアラニン3-(3,4-ジメトキシフェニル)-L-アラニン(S)-2-aMino-3-(3,4-diMethoxyphenyl)propanoic acidH-L-Phe(3,4-Dimethoxy)-OHL-3630H-TYR(3-OME,4-ME)-OHLevodopa Impurity 12H-PHE[3,4-(OME) 2]-OHH-3,4-DIMETHOXY-PHE-OHLevodopa EP Impurity 2

Alanine, 3-(3,4-dimethoxyphenyl)-, L-DTXSID00185947.BETA.-(3,4-DIMETHOXYPHENYL)-L-ALANINELevodopa impurity, 1-veratrylglycine-(USP)Levodopa impurity, 1-veratrylglycine-[USP]LEVODOPA IMPURITY, 1-VERATRYLGLYCINE-(USP IMPURITY)LEVODOPA IMPURITY, 1-VERATRYLGLYCINE-[USP IMPURITY]RefChem:91188

データベース識別子

CAS: 32161-30-1
PubChem CID: 10632946
DTXSID: DTXSID00185947
ChEBI: CHEBI:229731
UNII: GC6UEI64EC
EC Number: 626-580-0
Nikkaji: J41.170A

物性

構造計算による物性

XLogP: -1.9
極性表面積: 81.8 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 16
形式電荷: 0
複雑度: 234

物理化学的性質

融点: 254 · 254-257 °C(lit.)
比旋光度: -5 · -5 º (c=4 in 1 M HCl)
沸点: 374.3 · 374.3±42.0 °C(Predicted)
比重(密度): 1.214 · 1.214±0.06 g/cm3(Predicted)
貯蔵温度: 0 °C · Store at 0°C
溶解性: 水性酸（わずかに、加熱超音波処理）、水性塩基（わずかに）、水（わずかに）
外見: 個体
酸解離定数(Pka): 2.23 · 2.23±0.20(Predicted)
色: ホワイトからオフホワイト
安定性: 吸湿性、温度に敏感
主な用途: ペプチド合成
InChI: InChI=1S/C11H15NO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5,12H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKey: VWTFNYVAFGYEKI-QMMMGPOBSA-N
SMILES: C(O)(=O)[C@H](CC1=CC=C(OC)C(OC)=C1)N
CAS データベース: 32161 · 32161-30-1(CAS DataBase Reference)

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): 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]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 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.