알란토산

Allantoic acid

HCID 203CAS 99-16-1

기본 정보

표준 SMILES: NC(=O)NC(NC(N)=O)C(=O)O
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
분자식: C4H8N4O4
평균 분자량: 176.13 g/mol
단동위원소 질량: 176.05455474

개요

Allantoic acid is a member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has a role as a mouse metabolite and a plant metabolite. It is a conjugate acid of an allantoate.

이름 및 식별자

우선 이름: Allantoic acid
IUPAC: 2,2-bis(carbamoylamino)acetic acid
현지명: 알란토산
영어명: ALLANTOIC ACID
분자식: C4H8N4O4
분자량: 176.13

이름 및 동의어

Allantoic acid99-16-1Diureidoacetic acid2,2-bis(carbamoylamino)acetic acid02WGT7SHWJBis((aminocarbonyl)amino)acetic acidDTXSID3059187Bis[(aminocarbonyl)amino]acetic acidCHEBI:30837RefChem:110739DTXCID8049096202-735-4

이름 더 보기

알란토산allantoicallantoicaciallantoicacidfreeacidAllantoic acid potassium saltbis[(aminocarbonyl)amino]-aceticaci

Acetic acid, bis[(aminocarbonyl)amino]-2,2-diureidoacetic acidDiureidoacetic acidAllantoicacidMFCD00007949102185-22-8bis(carbamoylamino)acetic acidacetic acid, bis((aminocarbonyl)amino)-

데이터베이스 식별자

CAS: 99-16-1
PubChem CID: 203
DTXSID: DTXSID3059187
ChEBI: CHEBI:30837
UNII: 02WGT7SHWJ
EC Number: 202-735-4
Nikkaji: J11.619J

물성

구조 계산 물성

XLogP: -2.6
극성 표면적: 148 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 199

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Amino Carboxylic Acids

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Melting Point180 - 181 °C

Physical Description · 2건

Solid; [Sigma-Aldrich MSDS]

Solid

Collision Cross Section143 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점: 168 °C · 168 °C
끓는 점: 439.2 · 439.2±45.0 °C(Predicted)
밀도: 1.618 · 1.618±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 알칼리성 용액(약간 용해됨, 초음파 처리)
산도 계수 (pKa): 2.97 · 2.97±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(O)(=O)C(NC(N)=O)NC(N)=O
EPA: Acetic acid, bis[(aminocarbonyl)amino]- (99-16-1)

화학적 성질

White Solid

안전 및 규제

유해성 정보

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2922500090

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

General Manufacturing InformationAcetic acid, 2,2-bis[(aminocarbonyl)amino]-: ACTIVE

응용 분야

용도Allantoic acid is used as an metabolic intermediate in nucleic acid metabolism.

제조 방법

Allantoic acid is a crystalline acid obtained by hydrolysis of allantoin.In nature, allantoic acid is produced from allantoin by the enzyme allantoinase.

공급사43 곳

陕西科贝莱药物研发有限公司13119135307 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

추가 설명

정의ChEBI: A member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively.

연결된 노트

불러오는 중…