CAS 26832-08-6 Imidazole-4-carboxamide (HCID 152917)

기본 정보

CAS: 26832-08-6
표준 SMILES: NC(=O)c1cnc[nH]1
InChIKey: ZBNZAJFNDPPMDT-UHFFFAOYSA-N
분자식: C4H5N3O
평균 분자량: 111.104 g/mol
단동위원소 질량: 111.04326178

이름 및 식별자

우선 이름: Imidazole-4-carboxamide
IUPAC: 1H-Imidazole-5-carboxamide
현지명: 이미다졸-4-카르복스아미드
영어명: imidazole-4-carboxamide
분자식: C4H5N3O
분자량: 111.1

이름 및 동의어

이미다졸-4-카르복스아미드1H-Imidazole-4-carboxamide1H-iMidazole-5-carboxaMideimidazole-4-carboxamide1H-Imidazol-5-carboxamide4(5)-iMidazolecarboxaMide1H-IMidazol-4-carboxaMideImidazole-4(5)-carboxamideimidazole-4-carboxamide (ICA)

데이터베이스 식별자

CAS: 26832-08-6
PubChem CID: 152917
DTXSID: DTXSID20181325
ChEMBL: CHEMBL4558068
EC Number: 846-672-6
Nikkaji: J1.955.455D、J3.731.689J

물성

구조 계산 물성

XLogP: -0.7
극성 표면적: 71.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 103

물리화학적 성질

녹는점: 216 °C · 216 °C
끓는 점: 549.8 · 549.8±23.0 °C(Predicted)
밀도: 1.394 · 1.394±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 11.75 · 11.75±0.10(Predicted)
색상: White to Orange to Green
InChI: InChI=1S/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)
InChIKey: ZBNZAJFNDPPMDT-UHFFFAOYSA-N
SMILES: C1NC(C(N)=O)=CN=1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

독성 정보

Natural Pollution Sources · 1건

2-Azahypoxanthine and imidazole-4-carboxamide have been isolated from the fairy-ring-forming mushroom Lepista sordida. 2-aza-8-oxo-hypoxanthine is a metabolite of 2-Azahypoxanthine. These three fairy chemicals are endogenous in plants, and are biosynthesized via a purine metabolic pathway.

안전 데이터

HS 번호: 2933.29.9000
위험 등급: IRRITANT

화학 및 산업

용도 및 제조

Industry Uses · 1건

The three "fairy chemicals" (2-aza-8-oxohypoxanthine, 2-azahypoxanthine, and imidazole-4-carboxamide) provided tolerance against various stresses and regulated the growth of all plants tested, e.g., rice, wheat, corn, potato, tomato, lettuce, asparagus, tobacco, tea, etc. Also, these chemicals increased the yield of rice, wheat, and other crops in greenhouse and/or field experiments.