4-Amino-1,2,5-oxadiazole-3-carboxylic acid

HCID 547454

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 78350-50-2
표준 SMILES: Nc1nonc1C(=O)O
InChIKey: YOXIXLVJYMCCIB-UHFFFAOYSA-N
분자식: C3H3N3O3
평균 분자량: 129.07 g/mol
단동위원소 질량: 129.01744096

이름 및 식별자

우선 이름: 4-Amino-1,2,5-oxadiazole-3-carboxylic acid
IUPAC: 4-amino-1,2,5-oxadiazole-3-carboxylic acid
영어명: 3-Aminofurazan-4-carboxylic acid
분자식: C3H3N3O3
분자량: 129.07

이름 및 동의어

4-Amino-1,2,5-oxadiazole-3-carboxylic acid78350-50-2DTXSID00338198RefChem:517389DTXCID30289285636-071-53-Aminofurazan-4-carboxylic acidMFCD00235172C3H3N3O31,2,5-Oxadiazole-3-carboxylic acid, 4-amino-4-Aminofurazan-3-carboxylic acid4-amino-1,2,5-oxadiazole-3-carboxylicacid

이름 더 보기

TIMTEC-BB SBB0000603-amino-4-carboxyfuran3-amino-4-carboxyfurazan5-AMINOFURAZANE-4-CARBOXYLIC ACID4-AMINO-FURAZAN-3-CARBOXYLIC ACID4-AMINO-3-FURAZANECARBOXYLIC ACID4-Amino-1,2,5-oxadiazole-3-carboxylicaci4-Amino-1,2,5-oxadiazol-3-carboxylic acid

Oprea1_1250021,2,5-oxadiazole, OXD2SCHEMBL1001730Furazancarboxylic acid, 4-amino-STK394273EN300-557171,2,5-Oxadiazole-3-carboxylicacid, 4-amino-AM20100780

데이터베이스 식별자

CAS: 78350-50-2
PubChem CID: 547454
DTXSID: DTXSID00338198
ChEMBL: CHEMBL4579122
EC Number: 636-071-5
Nikkaji: J3.036.682D

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 102 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 127

물리화학적 성질

녹는점: 216 · 216-217 °C(Solv: water (7732-18-5))
끓는 점: 385.4 · 385.4±52.0 °C(Predicted)
밀도: 1.756 · 1.756±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): 3.4 · 3.40±0.10(Predicted)
InChI: InChI=1S/C3H3N3O3/c4-2-1(3(7)8)5-9-6-2/h(H2,4,6)(H,7,8)
InChIKey: YOXIXLVJYMCCIB-UHFFFAOYSA-N
SMILES: O1N=C(N)C(C(O)=O)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.