4-oxo-4H-chromene-2-carboxylic acid

• ChemBase编号: 70597
• 分子式: C10H6O4
• 平均质量: 190.15224
• 单一同位素质量: 190.02660867
• SMILES: c1(cc(=O)c2ccccc2o1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)
• InChIKey: RVMGXWBCQGAWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4H-chromene-2-carboxylic acid
• IUPAC传统名: chromone-2-carboxylic acid; 4-oxo-4H-chromene-2-carboxylic acid
• 别名: 4-氧代-4H-1-苯并吡喃-2-羧酸; 色烯卡; 色酮-2-羧酸; 4-氧代-4H-1-苯并吡喃-2-羧酸; 二氢色原酮-2-甲酸; 4-Oxo-4H-1-benzopyran-2-carboxylic acid; 4-Oxo-4H-1-Benzopyran-2-carboxylic acid; Chromocarb; Chromocarb; 4-Oxo-4H-chromene-2-carboxylic acid; Chromone-2-carboxylic acid; 4-Oxo-4H-1-benzopyran-2-carboxylic acid; Chromone-2-carboxylic acid; Chromone-2-carboxylic acid; Atremon; Chromocarb

登记号

• CAS号: 4940-39-0
• EC号: 225-583-0
• MDL号: MFCD00006838
• Beilstein号: 146442
• 默克索引号: 142237
• PubChem SID: 162036312; 24851396; 24898061
• PubChem CID: 2741

理论计算性质

• Acid pKa: 2.2516267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7904763
• LogD (pH = 7.4): -2.2228043
• Log P: 1.2971071
• 摩尔折射率: 48.5934 cm^3
• 极化性: 18.022148 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 257 - 259°C; 260 °C (dec.)(lit.); 260(dec.)°C; ca 260°C dec.
• 疏水性(logP): 1.3

安全信息

• 保存注意事项: IRRITANT; Irritant
• RTECS编号: DJ2476000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 作用靶点: Others
• 相关基因信息: human ... PTPN1(5770)

产品相关信息

• 纯度: 95%; 95+%; 97%
• 成盐信息: Free Bse
• 应用领域: Sedative; Spasmolytic agent
• Empirical Formula (Hill Notation): C10H6O4

详细说明

MP Biomedicals - 02156018

(Chromocarb; Chromone-2-carboxylic acid)

Sigma Aldrich - 189782

包装
5 g in glass bottle

参考文献

• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 2, 1176C, (nmr)
• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 245C, (ir)
• Ruhemann, S. et al., J.C.S., 1900, 77, 1179; 1901, 79, 470, (synth)
• Zagorevskii, V.A. et al., Zh. Obshch. Khim., 1963, 33, 2469; Chem. Heterocycl. Compd. (Engl. Transl.), 1967, 3, 786, (synth)
• Tronche, P. et al., Ann. Pharm. Fr., 1965, 23, 573, (derivs)
• Barker, G. et al., Org. Mass Spectrom., 1971, 5, 857, (ms)
• Griffiths, P.J.F. et al., Spectrochim. Acta A, 1972, 28, 707, (uv)
• Ellis, G.P. et al., Prog. Med. Chem., 1973, 9, 65, (rev)
• Neuman, M., Drugs of Today (Barcelona), 1977, 13, 359, (rev, pharmacol)
• Bevan, P.S. et al., J.C.S. Perkin 1, 1981, 9, 2552, (synth, derivs)
• Payard, M. et al., Eur. J. Med. Chem. (Chim. Ther.), 1985, 20, 117, (synth, activity)
• Smith, D.A. et al., Drug Metab. Rev., 1986, 16, 365, (rev, metab)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 1352