7,8-dimethyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione

• ChemBase编号: 3944
• 分子式: C12H10N4O2
• 平均质量: 242.2334
• 单一同位素质量: 242.08037558
• SMILES: [nH]1c(=O)[nH]c(=O)c2c1nc1c(n2)cc(C)c(C)c1
• Canonical SMILES: Cc1cc2nc3c(nc2cc1C)[nH]c(=O)[nH]c3=O
• InChI: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
• InChIKey: ZJTJUVIJVLLGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione
• IUPAC传统名: lumichrome; 7,8-dimethylalloxazine
• 别名: 7,8-Dimethylalloxazine; LUMICHROME; Lumichrome; 6,7-Dimethylalloxazine; lumichrome; Riboflavin lumichrome; 7,8-dimethylisoalloxazine; 7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione; 7,8-dimethylalloxazine

登记号

• CAS号: 1086-80-2
• EC号: 214-120-8
• MDL号: MFCD00005021
• PubChem SID: 24846599; 160967379; 46505545
• PubChem CID: 5326566

理论计算性质

JChem

• Acid pKa: 8.851282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7297387
• LogD (pH = 7.4): 2.7150142
• Log P: 2.7299309
• 摩尔折射率: 65.1924 cm^3
• 极化性: 24.748207 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.18
• LOG S: -3.68
• 溶解度: 5.11e-02 g/l

分子性质

理化性质

• 熔点: >300 °C(lit.)
• 紫外吸收波长: λmax 350 nm; λmax 392 nm (2nd)

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C12H10N4O2

详细说明

MP Biomedicals - 02155271

(7,8-Dimethylalloxazine)

DrugBank - DB04345

Drug information: experimental

Sigma Aldrich - 103217

包装
1, 5 g in glass bottle
General description
Lumichrome (7,8-Dimethylalloxazine) is a flourescent photoproduct of riboflavin degradation.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 103217.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.