5-아미노-4-이미다졸카르복스아미드

5-Aminoimidazole-4-carboxamide

HCID 9679CAS 360-97-4

기본 정보

표준 SMILES: NC(=O)c1[nH]cnc1N
InChIKey: DVNYTAVYBRSTGK-UHFFFAOYSA-N
분자식: C4H6N4O
평균 분자량: 126.12 g/mol
단동위원소 질량: 126.05416081

개요

5-aminoimidazole-4-carboxamide is an aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4. It has a role as a mouse metabolite. It is an aminoimidazole and a monocarboxylic acid amide.

이름 및 식별자

우선 이름: 5-Aminoimidazole-4-carboxamide
IUPAC: 4-amino-1H-imidazole-5-carboxamide
현지명: 5-아미노-4-이미다졸카르복스아미드
영어명: 5-Amino-4-imidazolecarboxamide
분자식: C4H6N4O
분자량: 126.12

이름 및 동의어

360-97-44-Amino-1H-imidazole-5-carboxamide5-Aminoimidazole-4-carboxamide5-amino-1H-imidazole-4-carboxamide4-Amino-5-imidazolecarboxamideAICAAminoimidazole carboxamide5-Aminoimidazol-4-carboxamideIMIDAZOLE-4-CARBOXAMIDE, 5-AMINO-4-Amino-5-imidazole carboxamide4-amino-5-carbamoylimidazole5-Amino-4-imidazolecarboxyamide

이름 더 보기

5-아미노-4-이미다졸카르복스아미드aic4-AMINOIMIDAZOLE-5-CARBOXAMIDE5-amino-1h-imidazole-4-carboxamidba2756NSC 7784diazol-c4-Amino-5-imodazoleDacarbazine Impurity

3V0Y2PDE6KDTXSID8059891NSC-7784CHEBI:20305(4)-amino-4(5)-imidazolecarboxamideBA-2756Carboxamide, AminoimidazoleRefChem:557551

데이터베이스 식별자

CAS: 360-97-4
PubChem CID: 9679
DTXSID: DTXSID8059891
ChEMBL: CHEMBL1610
ChEBI: CHEBI:2030
UNII: 3V0Y2PDE6K
EC Number: 206-641-4
Nikkaji: J37.792I

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 97.8 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 126

실험 및 물리화학적 성질

LogP-1.10

Solubility>18.9 [ug/mL] (The mean of the results at pH 7.4)

Physical DescriptionSolid

물리화학적 성질

녹는점: 164 · 164-170 °C(lit.)
끓는 점: 234.22 °C · 234.22°C (rough estimate)
밀도: 1.3659 · 1.3659 (rough estimate)
굴절률: 1.85 · 1.8500 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨), 물(약간 용해됨)
물리적 상태: 가루
산도 계수 (pKa): 11.97 · 11.97±0.10(Predicted)
색상: 하얀색
수용성: DMSO, 메탄올, 물에 용해됩니다.
InChI: InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)
InChIKey: DVNYTAVYBRSTGK-UHFFFAOYSA-N
SMILES: C1NC(N)=C(C(N)=O)N=1
EPA: 1 H-Imidazole-4-carboxamide, · 1H-Imidazole-4-carboxamide, 5-amino- (360-97-4)

화학적 성질

White to Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 1.9% (1 of 54) of reports.

Warning

H315 (96.3%): 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 54 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (96.3%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: NI3910000
ridadr: UN2811
HS 번호: 29332900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: 6.1
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Tissue LocationsFibroblasts

Cellular LocationsCytoplasm

Metabolite PathwaysAdenine phosphoribosyltransferase deficiency (APRT)

용도 및 제조

General Manufacturing Information1H-Imidazole-4-carboxamide, 5-amino-: INACTIVE

응용 분야

용도5-Amino-4-imidazolecarboxamide may be used in the synthesis of 4-(N′-benzoylcarbamoyl)amino-5-imidazolecarboxamide and 5-amino-1-β-D-ribosyl-4-imidazolecarboxamide-5′-phosphate (AICAR).