8-브로모-3-메틸-크산틴

8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione

HCID 1548797

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 93703-24-3
표준 SMILES: Cn1c(=O)[nH]c(=O)c2[nH]c(Br)nc21
InChIKey: QTEQVEJOXGBDGI-UHFFFAOYSA-N
분자식: C6H5BrN4O2
평균 분자량: 245.03 g/mol
단동위원소 질량: 243.95959

이름 및 식별자

우선 이름: 8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione
IUPAC: 8-bromo-3-methyl-7H-purine-2,6-dione
현지명: 8-브로모-3-메틸-크산틴
영어명: 8-Bromo-3-methyl-xanthine
분자식: C6H5BrN4O2
분자량: 245.03

이름 및 동의어

8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dioneRefChem:547747819-117-093703-24-38-Bromo-3-methyl-1H-purine-2,6(3H,7H)-dione8-BROMO-3-METHYL-XANTHINE8-bromo-3-methylxanthine8-bromo-3-methyl-7H-purine-2,6-dione8-bromo-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione3-methyl-8-bromoxanthineMFCD004625288-Bromo-3-methyl-3,7-dihydropurine-2,6-dione

이름 더 보기

8-브로모-3-메틸-크산틴Linaint-F8-Bromo-3-methyLLinagliptin Impurity 973-Bromo-3-methylxanthine8-Bromo 2-methyl xanthine-1H-purine-2,6(3H,7H)-dioneLinagliptin 8-Bromo Impurity

C6H5BrN4O28-BROMO-3,9-DIHYDRO-3-METHYL-1H-PURINE-2,6-DIONELinagliptin Impurity 758-BROMO-3-METHYL-3,7-DIHYDRO-PURINE-2,6-DIONE8-bromo-3-methyl-1H-purine-2,6(3H,9H)-dioneF0373-00011H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-3-Methyl-8-bromoxanthine; 8-Bromo-3-methyl-3,7-dihydropurine-2,6-dione; 8-Bromo-3-methylxanthine; Linagliptin 8-Bromo Impurity

데이터베이스 식별자

CAS: 93703-24-3
PubChem CID: 1548797
DTXSID: DTXSID50364285
UNII: EFS66989G3
EC Number: 819-117-0
Nikkaji: J3.359.719C、J3.804.104E

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 78.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 271

물리화학적 성질

녹는점: 300 °C · 300°C(lit.)
밀도: 1.974 · 1.974
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: DMF(약간 용해됨), DMSO(약간 용해됨)
물리적 상태: powder to crystal
산도 계수 (pKa): 7.65 · 7.65±0.20(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)
InChIKey: QTEQVEJOXGBDGI-UHFFFAOYSA-N
SMILES: N1C2=C(N(C)C(=O)NC2=O)NC=1Br

화학적 성질

Light yellow solid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): 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)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.；There is 1 notification provided by 1 of 3 reports by companies with hazard statement code(s).；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.