7-Benzyl-8-bromo-3-methylxanthine

7-benzyl-8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione · 7-Benzyl-8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione · 8-BroMo-3,7-dihydro-3-Methyl-7-(phenylMethyl)-1H-purine-2,6-dione · 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(phenylmethyl)-

https://huagongshe.com/ko/chemical/836152

7-Benzyl-8-bromo-3-methylxanthine 분자 구조식

식별자 및 물리적 특성

CAS No.	93703-26-5
분자식	C13H11BrN4O2
평균 분자량	335.16 g/mol
단동위원소 질량	334.00653769 g/mol
SMILES	Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1
InChIKey	SFIWIEFIJQKWQZ-UHFFFAOYSA-N
PubChem CID	836152
ChEMBL	CHEMBL1311662
DTXSID	DTXSID70356889

화학 및 물리적 성질

XLogP	2
극성 표면적	67.2
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	2
무거운 원자 수	20
형식 전하	0
복잡도	413
용해도	42.7 [ug/mL] (The mean of the results at pH 7.4)
밀도	1.73±0.1 g/cm3(Predicted)
pKa(산도 계수)	9.06±0.70(Predicted)

용도

8-Bromo-3,7-dihydro-3-methyl-7-(phenylmethyl)-1H-purine-2,6-dione,is a substituted derivative of of Xanthine (X499950), found in animal organs, yeast, potatoes, coffee beans, tea. It can also be used for the synthesis of Linagliptin (L465900), which is a novel potent and selective dipeptidyl peptidase-4 (DPP-4) inhibitor with potential use in the treatment of type 2 diabetes.