METHYL5-아미노살리실레이트

Methyl 5-amino-2-hydroxybenzoate

HCID 135127

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 42753-75-3
표준 SMILES: COC(=O)c1cc(N)ccc1O
InChIKey: MXUHMQZOATZRIK-UHFFFAOYSA-N
분자식: C8H9NO3
평균 분자량: 167.16 g/mol
단동위원소 질량: 167.05824315

개요

structure given in first source

이름 및 식별자

우선 이름: Methyl 5-amino-2-hydroxybenzoate
IUPAC: methyl 5-amino-2-hydroxybenzoate
현지명: METHYL5-아미노살리실레이트
영어명: Methyl 5-aminosalicylate
분자식: C8H9NO3
분자량: 167.16

이름 및 동의어

Methyl 5-amino-2-hydroxybenzoate42753-75-3Methyl 5-aminosalicylateDTXSID10195416RefChem:157671DTXCID20117907626-244-3MFCD01317557C8H9NO35-Amino-2-hydroxybenzoic acid methyl estermethyl 5-amino-2-hydroxy-benzoateMesalazine Methyl Ester

이름 더 보기

METHYL5-아미노살리실레이트5-Aminomethylsalicylate5-aminomethylsalicylicacidMethyl 5-aminosalicylate 97%5-Aminosalicylic methyl esterMETHYL 5-AMINOMETHYLSALICYLATE5-amino-salicylicacimethylester5-AMINO SALICYLIC ACID METHYL ESTER

SY0607173-amino-6-hydroxy-benzoic-acid-methyl esterMethyl m-aminosalicylateBRN 2803211Benzoic acid, 5-amino-2-hydroxy-, methyl ester5-Amino-2-hydroxybenzoic acid methyl ester; 5-Amino-2-hydroxybenzoic acid methyl ester; Methyl 2-hydroxy-5-aminobenzoate; Methyl 5-amino-2-hydroxybenzoate; Methyl 5-aminosalicylate; Methyl m-aminosalicylateAM86964Salicylic acid, 5-amino-, methyl ester

데이터베이스 식별자

CAS: 42753-75-3
PubChem CID: 135127
DTXSID: DTXSID10195416
EC Number: 626-244-3
Nikkaji: J89.490G

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 72.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 95 · 95-99 °C (lit.)
끓는 점: 319.2 · 319.2±27.0 °C(Predicted)
밀도: 1.305 · 1.305±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 10.02 · 10.02±0.18(Predicted)
색상: 연한 노란색에서 갈색까지
InChI: 1S/C8H9NO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,9H2,1H3
InChIKey: MXUHMQZOATZRIK-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(N)ccc1O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 2
rtecs: VO1683100
HS 번호: 2922500090
risk_code: 22-36/37/38-43
hazard_code: Xn
safety_code: 26
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 11 - Combustible Solids