2-Pyrimidinamine, 5-chloro-

HCID 79479CAS 5428-89-7

기본 정보

표준 SMILES: Nc1ncc(Cl)cn1
InChIKey: OQZMDDKDHRIGDY-UHFFFAOYSA-N
분자식: C4H4ClN3
평균 분자량: 129.55 g/mol
단동위원소 질량: 129.00937481

이름 및 식별자

우선 이름: 2-Pyrimidinamine, 5-chloro-
IUPAC: 5-chloropyrimidin-2-amine
영어명: 5-Chloropyrimidin-2-amine
분자식: C4H4ClN3
분자량: 129.55

이름 및 동의어

5-Chloropyrimidin-2-amine2-Pyrimidinamine, 5-chloro-5-Chloro-2-pyrimidinaminePyrimidine, 2-amino-5-chloro-EINECS 226-581-2NSC 13326BRN 0110914DTXSID90638755-25-10-00084 (Beilstein Handbook Reference)RefChem:483428DTXCID8041662226-581-2

이름 더 보기

5-chloro-pyrimidin-2-ylamineTIMTEC-BB SBB0054865-chloro-2-pyrimidinamin2-amino-5-chloro-pyrimidin5-CHLORO-2-AMINOPYRIMIDINE5-chloro-2-pyrimidinylamine

2-Amino-5-chloropyrimidine5428-89-7MFCD00014604NSC-133265-chlorpyrimidin-2-amin5-chloropyrimidine-2-ylamineNSC13326LVC9BC7LGW

데이터베이스 식별자

CAS: 5428-89-7
PubChem CID: 79479
DTXSID: DTXSID9063875
UNII: LVC9BC7LGW
EC Number: 226-581-2
Nikkaji: J2.234I

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 51.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 69.7

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

물리화학적 성질

녹는점: 235 · 235-238 °C (lit.)
끓는 점: 314.6 · 314.6±34.0 °C(Predicted)
밀도: 1.437 · 1.437±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 1.93 · 1.93±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 110914 · 110914
InChI: 1S/C4H4ClN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)
InChIKey: OQZMDDKDHRIGDY-UHFFFAOYSA-N
SMILES: Nc1ncc(Cl)cn1
NIST: 2 · 2-Amino-5-chloropyrimidine(5428-89-7)
EPA: 2 · 2-Pyrimidinamine, 5-chloro- (5428-89-7)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (81.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (81.2%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: UV6329500
ridadr: UN 2811 6.1/PG 3
HS 번호: 29335990
risk_code: 22-41
hazard_code: Xn,Xi
safety_code: 26-36/37
포장분류: Ⅲ
위험 등급: 6.1
위험 참고 사항: 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

용도 및 제조

General Manufacturing Information2-Pyrimidinamine, 5-chloro-: ACTIVE

응용 분야

용도5-Chloropyrimidin-2-amine is an useful reagent of research interest in the preparation of JAK2 inhibitors for the treatment of myeloproliferative disorders and SIRT2 inhibitors for the treatment of Huntington''s disease.