Dimethyl aminoterephthalate (HCID 79336)

名称と識別子

優先名称: Dimethyl aminoterephthalate
IUPAC: dimethyl 2-aminobenzene-1,4-dicarboxylate
現地名: 2-アミノテレフタル酸ジメチル
英語名: Dimethyl aminoterephthalate
分子式: C10H11NO4
分子量: 209.2

名称と別名

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

名称をさらに表示

2-アミノテレフタル酸ジメチルアミノテレフタル酸ジメチル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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.5
極性表面積: 78.6 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 254

物理化学的性質

融点: 127 · 127-130 °C (lit.)
沸点: 348.55 °C · 348.55°C (rough estimate)
比重(密度): 0.53 g/cm3 · 0.53 g/cm3 (23℃)
蒸気圧: 0.007 Pa · 0.007Pa at 20℃
屈折率: 1.54 · 1.5400 (estimate)
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 0.04 g/l · 0.04g/l 不溶
酸解離定数(Pka): 1.26 · 1.26±0.10(Predicted)
外見: 粉末または結晶
色: ベージュまたは黄色から薄緑から茶色がかった色
PH: 6.9 · 6.9 (10g/l, H2O, 20℃)
水溶解度: 水に不溶。
BRN: 2808505 · 2808505
安定性: 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
CAS データベース: 5372 · 5372-81-6(CAS DataBase Reference)
NISTの化学物質情報: Aminoterephthalic acid, dimethyl ester(5372-81-6)
EPAの化学物質情報: 2 · Dimethyl 2-aminoterephthalate (5372-81-6)

化学的性質

化学的特性slight yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

安全データ

wgk: 2
tsca: TSCA listed
rtecs: CZ4340000
hs_code: 29224995
risk_code: 36/37/38
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-37/39-36/37/39-22-36/37
Hazard Classifications: Aquatic Chronic 2
ストレージクラス: 13 - Non Combustible Solids

化学と産業

用途と製造

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

応用分野

使用Dimethyl 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.

一般的な説明The tricarbonylchromium complex of dimethyl aminoterephthalate was prepared and studied.