Dimethyl aminoterephthalate (HCID 79336)

이름 및 식별자

우선 이름: Dimethyl aminoterephthalate
IUPAC: dimethyl 2-aminobenzene-1,4-dicarboxylate
영어명: Dimethyl aminoterephthalate
분자식: C10H11NO4
분자량: 209.2

이름 및 동의어

Dimethyl aminoterephthalateDimethyl 2-aminoterephthalate5372-81-61,4-Benzenedicarboxylic acid, 2-amino-, dimethyl esterDimethyl 3-aminoterephthalatedimethyl 2-aminobenzene-1,4-dicarboxylateAminoterephthalic acid dimethyl esterTerephthalic acid, amino-, dimethyl esterNSC 205612-Aminoterephthalic acid, dimethyl ester3-Amino-4-methoxycarbonylbenzoic acid, methyl esterEINECS 226-364-2

이름 더 보기

5-NITROISOPHTHALIC ACID DIMETHYL ESTERTIMTEC-BB SBB000481LABOTEST-BB LT00052809DIMETHYLNITROISOPHTHALATE-5Dithyl 2-AminoterephthalateDIMETHYL AMINOTEREOHTHALATEDimethyl-2-aminoterephthalat

NSC-2056191SF4E6I9WDTXSID50222251,4-Benzenedicarboxylic acid, 2-amino-, 1,4-dimethyl esterEC 226-364-2DIMETHYL O-AMINOTEREPHTHALATEdimethyl 2-aminobenzene-1,4-dioateRefChem:588248

데이터베이스 식별자

CAS: 5372-81-6
PubChem CID: 79336
DTXSID: DTXSID5022225
ChEMBL: CHEMBL1336047
UNII: 91SF4E6I9W
EC Number: 226-364-2
Nikkaji: J217.932F

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 78.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 254

물리화학적 성질

녹는점: 127 · 127-130 °C (lit.)
끓는 점: 348.55 °C · 348.55°C (rough estimate)
밀도: 0.53 g/cm3 · 0.53 g/cm3 (23℃)
증기압: 0.007 Pa · 0.007Pa at 20℃
굴절률: 1.54 · 1.5400 (estimate)
저장 조건: 30 °C · Store below +30°C.
용해도: 0.04 g/l · 0.04g/l 거의 녹지 않음
산도 계수 (pKa): 1.26 · 1.26±0.10(Predicted)
물리적 상태: 분말 또는 결정
색상: 베이지색 또는 노란색에서 연한 녹색에서 갈색까지
수소이온지수(pH): 6.9 · 6.9 (10g/l, H2O, 20℃)
수용성: 물에 불용성.
BRN: 2808505 · 2808505
안정성: Stable under recommended storage conditions., Stable Under Recommended Storage C
InChI: 1S/C10H11NO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,11H2,1-2H3
InChIKey: DSSKDXUDARIMTR-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(c(N)c1)C(=O)OC
LogP: 2.32 at · 2.32 at 23℃ and pH7
NIST: Aminoterephthalic acid, dimethyl ester(5372-81-6)
EPA: 2 · Dimethyl 2-aminoterephthalate (5372-81-6)

화학적 성질

slight yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 0.6% (1 of 174) of reports.

Warning

H315 (35.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 174 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 07-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10651

1,4-Benzenedicarboxylic acid, 2-amino-, dimethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (35.1%)

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: CZ4340000
HS 번호: 29224995
risk_code: 36/37/38
hazard_code: Xi,Xn
safety_code: 26-37/39-36/37/39-22-36/37
기존화학 물질: 2015-3-7100
위험 참고 사항: Irritant
Hazard Classifications: Aquatic Chronic 2
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,4-Benzenedicarboxylic acid, 2-amino-, 1,4-dimethyl ester: ACTIVE

응용 분야

용도Dimethyl aminoterephthalate is used in the preparation of imidazotetrazinones as probes for the action of temozolomide. It is also used to prepare aminoquinazolines with neurokinin-2 receptor antagonist activity.

일반 설명The tricarbonylchromium complex of dimethyl aminoterephthalate was prepared and studied.