4-アミノテトラヒドロ-2H-ピラン-4-カルボン酸

4-aminotetrahydro-2H-pyran-4-carboxylic acid

HCID 2734401

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 39124-20-4
標準SMILES: NC1(C(=O)O)CCOCC1
InChIKey: DPDPQQHHTHKSRN-UHFFFAOYSA-N
分子式: C6H11NO3
平均分子量: 145.16 g/mol
単同位体質量: 145.07389321

名称と識別子

優先名称: 4-aminotetrahydro-2H-pyran-4-carboxylic acid
IUPAC: 4-aminooxane-4-carboxylic acid
現地名: 4-アミノテトラヒドロ-2H-ピラン-4-カルボン酸
英語名: 4-Amino-tetrahydro-pyran-4-carboxylic acid
分子式: C6H11NO3
分子量: 145.16

名称と別名

39124-20-44-aminotetrahydro-2H-pyran-4-carboxylic acidDTXSID10370286RefChem:518309DTXCID40321322803-864-44-aminooxane-4-carboxylic Acid4-Aminotetrahydropyran-4-carboxylic Acid4-Amino-tetrahydro-pyran-4-carboxylic acidMFCD066561122H-PYRAN-4-CARBOXYLIC ACID, 4-AMINOTETRAHYDRO-CHEMBL296778

名称をさらに表示

4-アミノテトラヒドロ-2H-ピラン-4-カルボン酸H-THPGly-OHH-THP-OH1,1-AC-PYRAN4-AMINOTETRAHYDRO-2H-PYRAN-4-C4-azaniumyloxane-4-carboxylate4-ammoniotetrahydropyran-4-carboxylate4-ammonio-4-tetrahydropyrancarboxylate4-azaniumyltetrahydropyran-4-carboxylate

4-amino-2H-3,4,5,6-tetrahydropyran-4-carboxylic acidZA6UM8GBA44-AMINO-4-TETRAHYDROPYRANCARBOXYLIC ACIDSCHEMBL1586024-amino-4-carboxytetrahydropyranALBB-014762BDBM50070634SBB027210

データベース識別子

CAS: 39124-20-4
PubChem CID: 2734401
DTXSID: DTXSID10370286
ChEMBL: CHEMBL296778
UNII: ZA6UM8GBA4
EC Number: 803-864-4

物性

構造計算による物性

XLogP: -3.2
極性表面積: 72.6 Å²
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: 1
重原子数: 10
形式電荷: 0
複雑度: 140

物理化学的性質

融点: 265 °C · >265°C (dec.)
沸点: 299.4 · 299.4±40.0 °C(Predicted)
比重(密度): 1.254 · 1.254±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 水性ベース（わずかに）、水（わずかに）
外見: 個体
酸解離定数(Pka): 2.06 · 2.06±0.20(Predicted)
色: オフホワイト
InChI: InChI=1S/C6H11NO3/c7-6(5(8)9)1-3-10-4-2-6/h1-4,7H2,(H,8,9)
InChIKey: DPDPQQHHTHKSRN-UHFFFAOYSA-N
SMILES: C1OCCC(N)(C(O)=O)C1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (97.5%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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.