기본 정보
- CAS
3977-29-5- 표준 SMILES
Cc1cc(=O)[nH]c(N)n1- InChIKey
KWXIPEYKZKIAKR-UHFFFAOYSA-N- 분자식
- C5H7N3O
- 평균 분자량
- 125.13 g/mol
- 단동위원소 질량
- 125.05891186
이름 및 식별자
- 우선 이름
- 2-Amino-6-methylpyrimidin-4-one
- IUPAC
- 2-amino-4-methyl-1H-pyrimidin-6-one
- 영어명
- 2-Amino-6-methyl-4-pyrimidinol
- 분자식
- C5H7N3O
- 분자량
- 125.13
이름 및 동의어
2-amino-6-methylpyrimidin-4-oneRefChem:8108312-Amino-4-hydroxy-6-methylpyrimidine3977-29-52-Amino-6-methylpyrimidin-4-ol2-amino-6-methylpyrimidin-4(3H)-one6-MethylisocytosineMecytosine2-Amino-6-methyl-4-pyrimidinol2-Amino-6-hydroxy-4-methylpyrimidineSuperacilSuperacyl
이름 더 보기
1n-226366-aMino-2-MethylpyriMidin-4-ol2-Amino-4-hydroxy-4-methylpyrimidineAHLP1n-10718
4-Methylisocytosine2-amino-6-methylpyrimidin-4(1H)-one4(1H)-Pyrimidinone, 2-amino-6-methyl-2-amino-6-methyl-1H-pyrimidin-4-one2-amino-4-methyl-6-hydroxypyrimidineNSC 7893C5H7N3OEINECS 223-612-1
데이터베이스 식별자
- CAS
3977-29-5- PubChem CID
- 135402055
- DTXSID
DTXSID90192847- ChEMBL
CHEMBL391757- ChEBI
CHEBI:499903- UNII
- K7ZA6H32G8
- EC Number
- 223-612-1
- Nikkaji
- J2.204G
물성
구조 계산 물성
- XLogP
- -0.9
- 극성 표면적
- 67.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 204
물리화학적 성질
- 녹는점
- 300 °C · >300 °C (lit.)
- 끓는 점
- 232.57 °C · 232.57°C (rough estimate)
- 밀도
- 1.2602 · 1.2602 (rough estimate)
- 굴절률
- 1.619 · 1.6190 (estimate)
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- Aqueous Base (Sparingly), DMSO (Slightly)
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 10.03 · 10.03±0.50(Predicted)
- 색상
- 흰색에서 크림색으로
- BRN
- 3531 · 3531
- InChI
- InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)
- InChIKey
- KWXIPEYKZKIAKR-UHFFFAOYSA-N
- SMILES
- C1(N)=NC(C)=CC(=O)N1
- NIST
- 2 · Pyrimidine, 2-amino-4-hydroxy-6-methyl- (keto form)(3977-29-5)
화학적 성질
white powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 57.1% (4 of 7) of all reports.
Warning
H315 (42.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (42.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (28.6%): 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 4 of 7 reports by companies.；There are 3 notifications provided by 3 of 7 reports by companies with hazard statement code(s).；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 (42.9%)；Eye Irrit. 2A (42.9%)；STOT SE 3 (28.6%)
안전 데이터
- wgk
- 3
- rtecs
- UW7362250
- HS 번호
- 29335990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 24/25-36/37/39-26-22
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의ChEBI: An aminopyrimidine compound having its amino group at position 2 and hydroxy and methyl substituents at positions 4 and 6 respectively.
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