CAS 137281-39-1 Pemetrexed acid (HCID 135405776)

기본 정보

CAS: 137281-39-1
표준 SMILES: Nc1nc2[nH]cc(CCc3ccc(C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: AIZPFZIKHIJCQX-UHFFFAOYSA-N
분자식: C15H14N4O3
평균 분자량: 298.3 g/mol
단동위원소 질량: 298.10659031

이름 및 식별자

우선 이름: Pemetrexed acid
IUPAC: 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid
영어명: 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid
분자식: C15H14N4O3
분자량: 298.3

이름 및 동의어

137281-39-1Pemetrexed acid4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic AcidJBZ211669IBenzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-4-(2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoic acidBenzoic acid, 4-(2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)-4-(2-(2-AMINO 4,7 DIHYDRO-4-OXO-1H-PYMOL(2,3-D) PYRIMODIN-5-YL) ETHYL) BENZOIC ACID4-[2-(2-AMINO 4,7 DIHYDRO-4-OXO-1H-PYMOL[2,3-D] PYRIMODIN-5-YL) ETHYL] BENZOIC ACIDRefChem:859192429-790-94-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic acid

이름 더 보기

Pemetrexed Intermediate Benzoic Acid]-benzoic acidUS-DMF No.: 0312154-[2-(2-Amino-4,7-diPemetrexed Impurity 7PeMetrexed IMpurity APemetrexed Impurity 11o[2,3-d]pyrimidin-5-yL

4-[2-(2-Amino-4,7-Dihydro-4-Oxo-1H-Pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acidBenzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]- (9CI)4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoic acid4-(2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoic acid4-(2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic acid4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl] benzoic acid

데이터베이스 식별자

CAS: 137281-39-1
PubChem CID: 135405776
DTXSID: DTXSID80430861
UNII: JBZ211669I
EC Number: 429-790-9、682-744-1
Nikkaji: J1.107.348D、J3.796.932J

물성

구조 계산 물성

XLogP: 1
극성 표면적: 121 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 22
형식 전하: 0
복잡도: 485

물리화학적 성질

녹는점: 270 °C · >270°C (dec.)
밀도: 1.55 · 1.55±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: 고체
산도 계수 (pKa): 4.3 · 4.30±0.10(Predicted)
색상: 흰색에서 옅은 분홍색까지
InChI: InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)
InChIKey: AIZPFZIKHIJCQX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(CCC2C3C(=O)NC(N)=NC=3NC=2)C=C1

화학적 성질

Pale Pink Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

유해성 정보

Regulatory InformationStatus: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/3392

Hazard Classes and Categories · 2건

Skin Irrit. 2 (66.7%)

Acute Tox. 3 (75%)

안전 데이터

HS 번호: 29335990
risk_code: 36/37/38
safety_code: 26-36/37/39

화학 및 산업

응용 분야 · 2건

개요4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid, as key intermediates of pemetrexed disodium, is used in the synthesis of antitumor drugs and is also an important chemical building block in drug development and analysis. Pemetrexed disodium is a multi-target antifolate metabolism antitumor drug, clinically used to treat diseases such as non-small cell lung cancer and malignant pleural mesothelioma.

용도Pemetrexed intermediate