N-벤질이미노디아세트산

N-Benzylaminodiacetic acid

HCID 77606CAS 3987-53-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)CN(CC(=O)O)Cc1ccccc1
InChIKey: SZQUPQVVCLFZLC-UHFFFAOYSA-N
분자식: C11H13NO4
평균 분자량: 223.22 g/mol
단동위원소 질량: 223.0844579

이름 및 식별자

우선 이름: N-Benzylaminodiacetic acid
IUPAC: 2-[benzyl(carboxymethyl)amino]acetic acid
현지명: N-벤질이미노디아세트산
영어명: N-BENZYLIMINODIACETIC ACID
분자식: C11H13NO4
분자량: 223.23

이름 및 동의어

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

이름 더 보기

N-벤질이미노디아세트산2-[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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -1.3
극성 표면적: 77.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 16
형식 전하: 0
복잡도: 232

물리화학적 성질

녹는점: 200 · 200-202 °C (dec.)(lit.)
끓는 점: 420.9 · 420.9±35.0 °C(Predicted)
밀도: 1.326 · 1.326±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
수용성: very faint turbidity in hot Water
물리적 상태: powder to crystal
산도 계수 (pKa): 1.77 · 1.77±0.10(Predicted)
색상: 흰색에서 거의 흰색
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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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%)