2-{5-methyl-10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-4-yl}acetic acid

• ChemBase编号: 18383
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: n1(c(nc2c1cc1c(c2)OCCO1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)nc2c1cc1OCCOc1c2
• InChI: InChI=1S/C12H12N2O4/c1-7-13-8-4-10-11(18-3-2-17-10)5-9(8)14(7)6-12(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
• InChIKey: ANUZRUJFMJRCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-4-yl}acetic acid
• IUPAC传统名: {5-methyl-10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-4-yl}acetic acid
• 别名: (2-Methyl-6,7-dihydro-5,8-dioxa-1,3-diaza-cyclopenta[b]naphthalen-1-yl)-acetic acid

登记号

• MDL号: MFCD08056109
• PubChem SID: 160981690
• PubChem CID: 6485563

理论计算性质

• Acid pKa: 3.4254577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0679771
• LogD (pH = 7.4): -1.6182634
• Log P: -1.0528734
• 摩尔折射率: 61.3479 cm^3
• 极化性: 24.93472 Å^3
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false