5-amino-1-methyl-1H-imidazole-4-carbonitrile

HCID 11051635

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 27700-58-9
표준 SMILES: Cn1cnc(C#N)c1N
InChIKey: ASXOWXJOPXMTKT-UHFFFAOYSA-N
분자식: C5H6N4
평균 분자량: 122.13 g/mol
단동위원소 질량: 122.05924621

이름 및 식별자

우선 이름: 5-amino-1-methyl-1H-imidazole-4-carbonitrile
IUPAC: 5-amino-1-methylimidazole-4-carbonitrile
영어명: 1H-Imidazole-4-carbonitrile,5-amino-1-methyl-(9CI)
분자식: C5H6N4
분자량: 122.13

이름 및 동의어

27700-58-95-amino-1-methyl-1H-imidazole-4-carbonitrileRefChem:532029867-188-15-Amino-4-cyano-1-methylimidazoleMFCD188086041H-Imidazole-4-carbonitrile, 5-amino-1-methyl-5-AMINO-1-METHYLIMIDAZOLE-4-CARBONITRILE5-amino-1-methyl-imidazole-4-carbonitrileSCHEMBL2112231CHEMBL3289704ASXOWXJOPXMTKT-UHFFFAOYSA-N

이름 더 보기

1H-Imidazole-4-carbonitrile,5-amino-1-methyl-(9CI)

AKOS005264450AS-32028SY024172CS-02170525-amino-1-methyl-1-H-imidazole-4-carbonitrileEN300-6729493F387125Z1203578654

데이터베이스 식별자

CAS: 27700-58-9
PubChem CID: 11051635
ChEMBL: CHEMBL3289704
EC Number: 867-188-1

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 67.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 146

물리화학적 성질

녹는점: 195 · 195-196 °C(Solv: water (7732-18-5))
끓는 점: 436.7 · 436.7±30.0 °C(Predicted)
밀도: 1.32 · 1.32±0.1 g/cm3(Predicted)
산도 계수 (pKa): 2.27 · 2.27±0.61(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 2 reports by companies from 1 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.