2-[(carboxymethyl)[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino]acetic acid

• ChemBase编号: 104362
• 分子式: C15H15NO7
• 平均质量: 321.2821
• 单一同位素质量: 321.08485183
• SMILES: Cc1cc(=O)oc2c1ccc(O)c2CN(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(Cc1c(O)ccc2c1oc(=O)cc2C)CC(=O)O
• InChI: InChI=1S/C15H15NO7/c1-8-4-14(22)23-15-9(8)2-3-11(17)10(15)5-16(6-12(18)19)7-13(20)21/h2-4,17H,5-7H2,1H3,(H,18,19)(H,20,21)
• InChIKey: RJPSHDMGSVVHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(carboxymethyl)[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino]acetic acid
• IUPAC传统名: [(carboxymethyl)[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino]acetic acid
• 别名: Calcein Blue; 4-METHYLUMBELLIFERONE METHYLENEIMINODIACETIC ACID; CALCEIN BLUE; 4-Methylumbelliferone-8-methyliminodiacetic acid; Calcein Blue

登记号

• CAS号: 54375-47-2
• EC号: 259-129-8
• MDL号: MFCD00006867
• PubChem SID: 24896629; 162091450
• PubChem CID: 5393133

理论计算性质

• Acid pKa: 2.1907353
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.3975387
• LogD (pH = 7.4): -6.502414
• Log P: -2.1451926
• 摩尔折射率: 78.5234 cm^3
• 极化性: 30.059887 Å^3
• 极化表面积: 124.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 荧光: λex 322 nm; λem 445 nm in methanol

安全信息

• 保存条件: Room Temperature (15-30°C)
• 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
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• Empirical Formula (Hill Notation): C15H15NO7
• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 02155688

(Calcein Blue) Crystalline Suitable for fluorometric determination of calcium and EDTA titration of calcium at high pH and cobalt, copper and nickel at low pH.

MP Biomedicals - 05207809

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M1255

Application
A metallofluorochromic indicator for EDTA titration of calcium at high pH and copper, nickel and cobalt at low pH.
包装
1, 10 g in poly bottle