기본 정보
- 표준 SMILES
COc1cc(Cl)nc(N)n1- InChIKey
VFEYBTFCBZMBAU-UHFFFAOYSA-N- 분자식
- C5H6ClN3O
- 평균 분자량
- 159.57 g/mol
- 단동위원소 질량
- 159.01993949
이름 및 식별자
- 우선 이름
- 2-Pyrimidinamine, 4-chloro-6-methoxy-
- IUPAC
- 4-chloro-6-methoxypyrimidin-2-amine
- 영어명
- 2-Amino-4-chloro-6-methoxypyrimidine
- 분자식
- C5H6ClN3O
- 분자량
- 159.57
이름 및 동의어
2-Amino-4-chloro-6-methoxypyrimidine5734-64-52-Pyrimidinamine, 4-chloro-6-methoxy-Pyrimidine, 2-amino-4-chloro-6-methoxy-4-Chloro-6-methoxy-2-pyrimidinamineDTXSID7073357NSC 28420RefChem:483426DTXCID4042202410-050-9611-506-14-chloro-6-methoxypyrimidin-2-amine
이름 더 보기
ACMPTIMTEC-BB SBB0039752-amino-4-chloro-6-methoxypyri2-Amino-4-methoxy-6-chloropyri4-chloro-6-methoxy-2-pyrimidinamin2-AMino-4-chloro-6-MethylyriMidine2-amino-4-chloro-6-methoxypyrimidne
2-Amino-6-chloro-4-methoxypyrimidine2-amino-4-chloro-6-methoxy-pyrimidineMFCD002335354-Chloro-6-methoxy-pyrimidin-2-ylamine2-amino-4-methoxy-6-chloro pyrimidinePS-33834-chloro-6-methoxypyrimidine-2-ylamineEN300-103944
데이터베이스 식별자
- CAS
5734-64-5- PubChem CID
- 79811
- DTXSID
DTXSID7073357- EC Number
- 410-050-9、611-506-1
- Nikkaji
- J112.944I
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 61 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 113
물리화학적 성질
- 녹는점
- 168 · 168-171 °C (lit.)
- 끓는 점
- 349.4 · 349.4±45.0 °C(Predicted)
- 밀도
- 1.6625 · 1.6625 (rough estimate)
- 굴절률
- 1.451 · 1.4510 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 1.96 · 1.96±0.10(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 연노랑
- InChI
- 1S/C5H6ClN3O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H2,7,8,9)
- InChIKey
- VFEYBTFCBZMBAU-UHFFFAOYSA-N
- SMILES
- COc1cc(Cl)nc(N)n1
- EPA
- 2 · 2-Pyrimidinamine, 4-chloro-6-methoxy- (5734-64-5)
화학적 성질
light yellow crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Warning
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and Categories
Acute Tox. 4 (97.4%)
Acute Tox. 4 (100%)
Acute toxicity - category 4
Acute Tox. 4 *
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UV6260335
- HS 번호
- 29335990
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 22-2
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information2-Pyrimidinamine, 4-chloro-6-methoxy-: ACTIVE
상·하류 제품 정보
상류 원료
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