N-アセチル-D-ガラクトサミン水和物

N-acetyl-alpha-D-galactosamine

HCID 84265CAS 14215-68-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
分子式: C8H15NO6
平均分子量: 221.21 g/mol
単同位体質量: 221.0899372

名称と識別子

優先名称: N-acetyl-alpha-D-galactosamine
IUPAC: N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
現地名: N-アセチル-D-ガラクトサミン水和物
英語名: 2-Acetamido-2-deoxy-D-galactopyranose
分子式: C8H15NO6
分子量: 221.21

名称と別名

alpha-GalNAc14215-68-0N-acetyl-alpha-D-galactosaminealpha-N-Acetyl-D-galactosamineTN saccharidealpha-GalpNAcGalNAc-alphaTN antigen saccharidealpha-D-Galactopyranose, 2-(acetylamino)-2-deoxy-2-acetamido-2-deoxy-alpha-D-galactopyranoseTN saccharide component2-(acetylamino)-2-deoxy-alpha-D-galactopyranose

名称をさらに表示

N-アセチル-D-ガラクトサミン水和物N-アセチル-D-コンドロサミン2-(アセチルアミノ)-2-デオキシ-α-D-ガラクトピラノース2-アセチルアミノ-2-デオキシ-α-D-ガラクトピラノースN-アセチル-α-D-ガラクトサミン2-アセトアミド-2-デオキシ-D-ガラクトピラノース水和物N-アセチル-D-コンドロサミン水和物N-アセチル-D-ガラクトサミン水和物カニ由来N-アセチル-D-ガラクトサミン, 結晶N-ACETYL-D-GALACTOSAMINEN-((3R,4R,5R,6R)-2,4,5-Trihydroxy-6-(hydroxyMethyl)tetrahydro-2H-pyran-3-yl)acetaMideD-GALNAC2-ACETAMIDO-2-DEOXY-D-GALACTOPYRANOSEN-Acetyl-α-D-galactosamineAM-1ACETYLCHONDROSAMINEN-ACETYLCHONDROSAMINEACETYL-D-GALACTOSAMINE2-Acetyl-D-Galactosamine

TN antigen saccharide componentCHEBI:4035600C01APN10DTXSID70884733RefChem:828864GlyTouCan:G57321FIDTXCID401024160G57321FI

データベース識別子

CAS: 14215-68-0、1811-31-0
PubChem CID: 84265
DTXSID: DTXSID70884733
ChEMBL: CHEMBL1230702
ChEBI: CHEBI:40356
UNII: 00C01APN10
EC Number: 805-263-2
Nikkaji: J382.936G

物性

構造計算による物性

XLogP: -1.7
極性表面積: 119 Å²
水素結合供与体数: 5
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 235

実験および物理化学的性質

Melting Point172 - 173 °C

Physical DescriptionSolid

Collision Cross Section150.3 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；151.4 Å² [M+K]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

物理化学的性質

融点: 158 · 158-162 °C
比旋光度: 85 · 85 º (c=1, H2O, 5 hrs)
沸点: 362.26 °C · 362.26°C (rough estimate)
比重(密度): 1.3572 · 1.3572 (rough estimate)
屈折率: 85 ° · 85 ° (C=1, H2O)
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: メタノール（微量、超音波処理）、水（微量）
外見: 個体
酸解離定数(Pka): 12.04 · 12.04±0.70(Predicted)
色: ホワイトからオフホワイト
水溶解度: ほとんど透明
Specific Activity: 40 · 40-60 mCi/mmol
InChIKey: OVRNDRQMDRJTHS-KEWYIRBNSA-N
CAS データベース: 14215 · 14215-68-0(CAS DataBase Reference)
EPAの化学物質情報: 2 · .alpha.-D-Galactopyranose, 2-(acetylamino)-2-deoxy- (14215-68-0)

化学的性質

化学的特性white to off-white fine crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.；There is 1 notification provided by 1 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

Regulatory Information.alpha.-D-Galactopyranose, 2-(acetylamino)-2-deoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Irrit. 2A (33.3%)

法規制情報

Regulatory Information.alpha.-D-Galactopyranose, 2-(acetylamino)-2-deoxy-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F: 3-10
wgk: 3
tsca: TSCA listed
hs_code: 29329990
hazard_code: Xi
safety_code: 22-24/25

化学と産業

薬理情報

Tissue LocationsAdipose Tissue；Brain；Epidermis；Intestine；Liver；Neuron；Pancreas；Placenta；Prostate；Skeletal Muscle；Spleen；Testis

Cellular LocationsGolgi apparatus；Lysosome

用途と製造

General Manufacturing Information.alpha.-D-Galactopyranose, 2-(acetylamino)-2-deoxy-: ACTIVE

応用分野

用途糖類研究用、レクチン研究用。

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