CAS 25912-50-9 3-Aminocyclohexanecarboxylic acid (HCID 544887)

基本情報

CAS: 25912-50-9
標準SMILES: NC1CCCC(C(=O)O)C1
InChIKey: CKTUXQBZPWBFDX-UHFFFAOYSA-N
分子式: C7H13NO2
平均分子量: 143.18 g/mol
単同位体質量: 143.09462866

名称と識別子

優先名称: 3-Aminocyclohexanecarboxylic acid
IUPAC: 3-aminocyclohexane-1-carboxylic acid
現地名: 3-アミノシクロヘキサンカルボン酸 (cis-, trans-混合物)
英語名: 3-Aminocyclohexanecarboxylic acid
分子式: C7H13NO2
分子量: 143.18

名称と別名

3-Aminocyclohexanecarboxylic acidDTXSID80337826RefChem:497730DTXCID1028891338541-66-125912-50-93-aminocyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 3-amino-MFCD000595623-aminocyclohexanecarboxylicacid3-aminocyclohexane-carboxylic acidSCHEMBL296453

名称をさらに表示

3-アミノシクロヘキサンカルボン酸 (cis-, trans-混合物)3-アミノシクロヘキサンカルボン酸3-アミノシクロヘキサン-1-カルボン酸1-Amino-3-carboxycyclohexane-Aminocyclohexanecarboxylic acid3-Aminocyclhexanecarboxylic Acid3-aminocyclohexane-1-carboxylicaci3-AMINOCYCLOHEXANECARBOXYLIC ACID 95+%3-Aminocyclohexanecarboxylic Acid 3-Aminocyclohexanecarboxylic acid USP/EP/BP

DTXSID509012703-Amino-cyclohexanecarboxylic acidSTR04646SB13086SB22817(1R,3S)-3-Amino-cyclohexanecarboxylic acid(1S,3R)-3-Amino-cyclohexanecarboxylic acidEN300-62261

データベース識別子

CAS: 25912-50-9、34583-99-8
PubChem CID: 544887
ChEMBL: CHEMBL346013
EC Number: 675-677-4
Nikkaji: J207.928C

物性

構造計算による物性

XLogP: -2.2
極性表面積: 63.3 Å²
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: 1
重原子数: 10
形式電荷: 0
複雑度: 136

物理化学的性質

融点: 285 °C · 285 °C
沸点: 280 · 280.0±33.0 °C(Predicted)
比重(密度): 1.133 · 1.133±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
水溶解度: Soluble in water
外見: powder to crystal
酸解離定数(Pka): 4.23 · 4.23±0.13(Predicted)
色: White to Almost white
InChI: InChI=1S/C7H13NO2/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)
InChIKey: CKTUXQBZPWBFDX-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCCC(N)C1
CAS データベース: 25912 · 25912-50-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (92.9%): 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 42 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.