N-Benzylaminodiacetic acid (HCID 77606)

名称と識別子

優先名称: N-Benzylaminodiacetic acid
IUPAC: 2-[benzyl(carboxymethyl)amino]acetic acid
現地名: N-ベンジルイミノニ酢酸
英語名: N-BENZYLIMINODIACETIC ACID
分子式: C11H13NO4
分子量: 223.23

名称と別名

N-Benzylaminodiacetic acidEINECS 223-631-5DTXSID60192915NSC 1003RefChem:829227DTXCID00115406223-631-5N-Benzyliminodiacetic acid3987-53-92,2'-(benzylazanediyl)diacetic acid2-[benzyl(carboxymethyl)amino]acetic acid2,2'-(benzylimino)diacetic acid

名称をさらに表示

N-ベンジルイミノニ酢酸2,2'-(ベンジルイミノ)二酢酸(ベンジルイミノ)ビス酢酸(ベンジルイミノ)二酢酸ベンジルイミノジ酢酸N-ベンジルイミノ二酢酸BADA【ドータイト】N-ベンジル-N-(カルボキシメチル)グリシンベンジルイミノ二酢酸2-[ベンジル(カルボキシメチル)アミノ]酢酸2,2′-(ベンジルイミノ)二酢酸ビス(2-オキソ-2-ヒドロキシエチル)ベンジルアミンベンジルイミノビス酢酸N,N-ビス(2-オキソ-2-ヒドロキシエチル)ベンゼンメタンアミン2-[carboxymethyl(phenylmethyl)amino]ethanoic acidBADA【Dotite】2,2'-(Benzylazanediyl)LABOTEST-BB LT00452559Benzyliminodiaceticacidn-benzyliminodiaceticacidt(Benzylimino)bisacetic acid

MFCD00004285NSC1003NSC-1003STK226929EN300-130954N-BENZYLIMINODIACETICACID2-[(carboxymethyl)benzylamino]acetic acidbenzyliminodiacetic acid

データベース識別子

CAS: 3987-53-9
PubChem CID: 77606
DTXSID: DTXSID60192915
EC Number: 223-631-5
Nikkaji: J8.286D

物性

構造計算による物性

XLogP: -1.3
極性表面積: 77.8 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: 6
重原子数: 16
形式電荷: 0
複雑度: 232

物理化学的性質

融点: 200 · 200-202 °C (dec.)(lit.)
沸点: 420.9 · 420.9±35.0 °C(Predicted)
比重(密度): 1.326 · 1.326±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
水溶解度: very faint turbidity in hot Water
外見: powder to crystal
酸解離定数(Pka): 1.77 · 1.77±0.10(Predicted)
色: White to Almost white
InChI: 1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)
InChIKey: SZQUPQVVCLFZLC-UHFFFAOYSA-N
SMILES: OC(=O)CN(CC(O)=O)Cc1ccccc1
CAS データベース: 3987 · 3987-53-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (40%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (42.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (42.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (42.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (55.7%): 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+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 70 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.

危険有害性情報

Regulatory InformationStatus: Active Update: 28-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24572

Hazard Classes and CategoriesAcute Tox. 4 (42.9%)；Acute Tox. 4 (42.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (42.9%)；STOT SE 3 (55.7%)