Methyl pyrimidine-5-carboxylate

HCID 253902CAS 34253-01-5

기본 정보

표준 SMILES: COC(=O)c1cncnc1
InChIKey: XMVNUAHPLDBEJH-UHFFFAOYSA-N
분자식: C6H6N2O2
평균 분자량: 138.12 g/mol
단동위원소 질량: 138.04292743

이름 및 식별자

우선 이름: Methyl pyrimidine-5-carboxylate
IUPAC: methyl pyrimidine-5-carboxylate
영어명: METHYL PYRIMIDINE-5-CARBOXYLATE
분자식: C6H6N2O2
분자량: 138.12

이름 및 동의어

methyl pyrimidine-5-carboxylate34253-01-5MT5P89WR6J5-PYRIMIDINECARBOXYLIC ACID, METHYL ESTER5-Methoxycarbonylpyrimidine5-Pyrimidinecarboxylic acid, methylesterNSC 77421NSC-77421DTXSID10878878RefChem:158014DTXCID501016906624-419-9

이름 더 보기

RARECHEM AL BF 1377Methyl pyrimidine-5-carboxylate 95%METHYL PYRIMIDINE-5-CARBOXYLATE ISO 9001：2015 REACH5-Pyrimidinecarboxylic acid, methyl ester (6CI,7CI,8CI,9CI)

MFCD06204205NSC77421UNII-MT5P89WR6J5-Pyrimidicarboxylic acid methyl ester5-pyrimidinecarboxylic acid methyl ester5-Methoxycarbonyl-pyrimidineNCIOpen2_000892SCHEMBL2491694

데이터베이스 식별자

CAS: 34253-01-5
PubChem CID: 253902
DTXSID: DTXSID10878878
UNII: MT5P89WR6J
EC Number: 624-419-9
Nikkaji: J293.837E

물성

구조 계산 물성

XLogP: 0
극성 표면적: 52.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 121

실험 및 물리화학적 성질

LogP0.03

물리화학적 성질

녹는점: 76 · 76-81 °C
끓는 점: 224.3 · 224.3±13.0 °C(Predicted)
밀도: 1.213 · 1.213±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: solid
산도 계수 (pKa): 1.13 · 1.13±0.10(Predicted)
InChI: 1S/C6H6N2O2/c1-10-6(9)5-2-7-4-8-3-5/h2-4H,1H3
InChIKey: XMVNUAHPLDBEJH-UHFFFAOYSA-N
SMILES: COC(=O)c1cncnc1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2933599590
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-39
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도METHYL PYRIMIDINE-5-CARBOXYLATE is an important electron-deficient heterocyclic organic synthesis intermediate and a versatile molecular building block. It can serve as a key precursor for the development of kinase inhibitors, anticancer agents, antiviral agents, antifungal agents and central nervous system (CNS) drugs. The methoxycarbonyl functional group in its molecular structure can participate in a variety of reaction systems, including ester hydrolysis, reduction, amidation and condensation, and is widely used in the field of pharmaceutical synthesis.