3-Chloropyridin-4-amine

HCID 581853CAS 19798-77-7

기본 정보

표준 SMILES: Nc1ccncc1Cl
InChIKey: KJBKPRMEMJKXDV-UHFFFAOYSA-N
분자식: C5H5ClN2
평균 분자량: 128.56 g/mol
단동위원소 질량: 128.01412584

이름 및 식별자

우선 이름: 3-Chloropyridin-4-amine
IUPAC: 3-chloropyridin-4-amine
영어명: 4-Amino-3-chloropyridine
분자식: C5H5ClN2
분자량: 128.56

이름 및 동의어

3-chloropyridin-4-amineRefChem:500530672-566-24-Amino-3-chloropyridine19798-77-73-Chloro-pyridin-4-ylamine4-Pyridinamine, 3-chloro-3-Chloro-4-aminopyridineMFCD039844733-Chloro-4-pyridinamine4-amino-3-chloro-pyridine3-Chloropyrid-4-ylamine

이름 더 보기

SA0322124-Amino-3-chLIFLAB-BB F2124-04255-Chloro-4-pyridinamine

3-chloro-4-pyridinylamine3-chloranylpyridin-4-amineSCHEMBL322241MLS001033537Pyridine, 4-amino-3-chloro-cid_5818534-amino-3-chloropyridine, AldrichCPRSMR000363940

데이터베이스 식별자

CAS: 19798-77-7
PubChem CID: 581853
DTXSID: DTXSID50342442
ChEMBL: CHEMBL1579845
UNII: M5MT8C9JP7
EC Number: 672-566-2
Nikkaji: J31.386F

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 38.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 76.8

실험 및 물리화학적 성질

Solubility16.3 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 44 · 44-46°C
끓는 점: 250.9 · 250.9±20.0 °C(Predicted)
밀도: 1.326 · 1.326±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 7.14 · 7.14±0.12(Predicted)
색상: 연노랑
InChI: 1S/C5H5ClN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)
InChIKey: KJBKPRMEMJKXDV-UHFFFAOYSA-N
SMILES: Nc1ccncc1Cl

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (12.5%)

안전 데이터

wgk: WGK 3
HS 번호: 2933399990
risk_code: 36/37/38-25
hazard_code: Xi,T
safety_code: 26-36/37/39-45
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도4-Amino-3-chloropyridine is a chlorinated heteroarylamine. 4-Amino-3-chloropyridine is used in the preparation of inhibitor of phosphodiesterase type 4 (PDE4) as antiasthmatic agents as well as other pyridine based pharmaceutical agents