5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro- (HCID 84230)

이름 및 식별자

우선 이름: 5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro-
IUPAC: 4-amino-6-chloropyrimidine-5-carbaldehyde
영어명: 4-Amino-6-chloropyrimidine-5-carbaldehyde
분자식: C5H4ClN3O
분자량: 157.56

이름 및 동의어

14160-93-14-Amino-6-chloropyrimidine-5-carbaldehyde4-Amino-6-chloropyrimidine-5-carboxaldehyde5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro-EINECS 238-005-7DTXSID6065717RefChem:537784DTXCID2034596238-005-74-Amino-6-chloro-5-pyrimidinecarbaldehyde4-AMINO-6-CHLORO-PYRIMIDINE-5-CARBALDEHYDEMFCD03789626

이름 더 보기

RARECHEM AK ML 05694-aMino-6-chloropyriMidin-5-carbaldehyde4-AMI-6-CHLORO-PYRIMIDINE-5-CARBALDEHYDE4-Chloro-6-aminopyrimidine-5-carbaldehyde4-aMino-6-chloro-pyriMidine-5-carbaledhyde5-PyriMidinecarbaldehyde, 4-aMino-6-chloro

4-Amino-6-chloro-5-pyrimidinecarboxaldehydeSCHEMBL678617AB1045SBB087230AKOS005070028AB16151CS-W016215NA57367

데이터베이스 식별자

CAS: 14160-93-1
PubChem CID: 84230
DTXSID: DTXSID6065717
EC Number: 238-005-7
Nikkaji: J216.889H

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 68.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 132

물리화학적 성질

녹는점: 300 °C · >300°C
끓는 점: 355.9 · 355.9±42.0 °C(Predicted)
밀도: 1.548 · 1.548±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 고체
산도 계수 (pKa): 0.72 · 0.72±0.10(Predicted)
InChI: InChI=1S/C5H4ClN3O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H,(H2,7,8,9)
InChIKey: GOJNFUXEBVBARW-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C(C=O)C(N)=N1
EPA: 5 · 5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro- (14160-93-1)

화학적 성질

Yellow solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

tsca: TSCA listed
HS 번호: 29335990
risk_code: 43-36/37/38
hazard_code: Xi
safety_code: 36/37-36/37/39-26
위험 등급: IRRITANT

화학 및 산업

용도 및 제조

General Manufacturing Information5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro-: INACTIVE

응용 분야 · 1건

용도4-Amino-6-chloropyrimidine-5-carbaldehyde is an important pharmaceutical intermediate compound that can be used in the preparation of ENPP1 inhibitors [1]. Furthermore, it serves as a key starting material for the synthesis of novel 4-amino-pyrimidine-5-formyl oxime VEGFR-2 inhibitors [2].