N-アセチルグリシン
Acetylglycine
基本情報
- CAS
543-24-8- 標準SMILES
CC(=O)NCC(=O)O- InChIKey
OKJIRPAQVSHGFK-UHFFFAOYSA-N- 分子式
- C4H7NO3
- 平均分子量
- 117.1 g/mol
- 単同位体質量
- 117.04259308
概要
N-acetylglycine is an N-acylglycine where the acyl group is specified as acetyl. It has a role as a human metabolite. It is a N-acylglycine and a N-acetyl-amino acid. It is a conjugate acid of a N-acetylglycinate.
名称と識別子
- 優先名称
- Acetylglycine
- IUPAC
- 2-acetamidoacetic acid
- 現地名
- N-アセチルグリシン
- 英語名
- N-Acetylglycine
- 分子式
- C4H7NO3
- 分子量
- 117.1
名称と別名
N-ACETYLGLYCINE543-24-82-Acetamidoacetic acidAceturic acidAcetamidoacetic acidAcetylglycineGlycine, N-acetyl-Acetylaminoacetic acidAcetylglycocollEthanoylaminoethanoic acidU2UT4677KRacetylaminoacetate
名称をさらに表示
N-アセチルグリシン2-アセチルアミノ酢酸アセツル酸(アセチルアミノ)酢酸アセチルアミノ酢酸アセトアミド酢酸N‐アセチルグリシン2-(アセチルアミノ)酢酸2-アセトアミド酢酸N-Ac-Gly-OHN-AceylglycineAC GLYNSC 7605AC-GLYCINEAKOS B029711
NSC-7605DTXSID2043793CHEBI:40410acetylglycinateRefChem:162741DTXCID0023793208-839-6Ac-Gly-OH
データベース識別子
- CAS
543-24-8- PubChem CID
- 10972
- DTXSID
DTXSID2043793- ChEMBL
CHEMBL289004- ChEBI
CHEBI:40410- UNII
- U2UT4677KR
- EC Number
- 208-839-6
- Nikkaji
- J2.645J
物性
構造計算による物性
- XLogP
- -1.2
- 極性表面積
- 66.4 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 110
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Amino Carboxylic Acids
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesBoiling point
Solubility26.3 mg/mL at 15 °C
Melting Point207 - 209 °C
Physical Description
Solid; [Merck Index] White powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section
133 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
132.3 Ų [M+Na]+
物理化学的性質
- 融点
- 207 · 207-209 °C (lit.)
- 沸点
- 218.88 °C · 218.88°C (rough estimate)
- 比重(密度)
- 1.3886 · 1.3886 (rough estimate)
- 屈折率
- 1.454 · 1.4540 (estimate)
- 貯蔵温度
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.
Warning
H315 (25%): Causes skin irritation [Warning Skin corrosion/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 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Glycine, N-acetyl-
Glycine, N-acetyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (25%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2924199090
- risk_code
- 36/37/38
- 化審法
- (2)-1204
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- hazard_class
- IRRITANT
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
用途と製造
General Manufacturing InformationGlycine, N-acetyl-: ACTIVE
応用分野
用途有機合成原料。
調製方法
純化方法N-Acetylglycine is treated with acid-washed charcoal and recrystallised three times from water or EtOH/Et2O and is dried in vacuo over KOH [King & King J Am Chem Soc 78 1089 1956]. [Beilstein 4 IV 2399.]
上流・下流製品情報
下流製品
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