2-[(carboxymethyl)[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]amino]acetic acid

• ChemBase ID: 105895
• Molecular Formular: C19H15NO8
• Molecular Mass: 385.3243
• Monoisotopic Mass: 385.07976645
• SMILES: OC(=O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
• Canonical SMILES: OC(=O)CN(Cc1cc2c(c(c1O)O)C(=O)c1c(C2=O)cccc1)CC(=O)O
• InChI: InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)
• InChIKey: PWIGYBONXWGOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]amino]acetic acid
• IUPAC Traditional name: alizarin complexone
• Synonyms: Alizarin Complexone; Alizarin-3-methyliminodiacetic acid; 3,4-Dihydroxyanthraquinon-2-yl-methylimino-diacetic acid; Alizarin-3-methyliminodiacetic acid; Alizarin Complexone; Alizarin Fluorine Blue; Alizarin-3-methylamine-N,N-diacetic Acid; ALIZARIN COMPLEXONE; 3,4-二羟基蒽醌-2-基-甲基亚氨基-二乙酸; 氟茜素蓝; 1,2-二羟基蒽醌-3-N-甲基亚氨基乙酸; 茜素氨羧络合剂

Database IDs

• CAS Number: 3952-78-1
• EC Number: 223-544-2
• MDL Number: MFCD00001202
• Beilstein Number: 2190028
• PubChem SID: 24845860; 162086865; 24890823
• PubChem CID: 65132

CALCULATED PROPERTIES

• Acid pKa: 1.6382769
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -3.35077
• LogD (pH = 7.4): -5.8085303
• Log P: 0.09920582
• Molar Refractivity: 95.8247 cm^3
• Polarizability: 36.419273 Å^3
• Polar Surface Area: 152.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~185 °C (dec.); 180- 190°C (Dec.); 180-182°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AH0585000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~85%; ~85% (NT); may cont. up to 10% water
• Impurities: ≤10% water
• Quality: for the determination of fluorine
• Empirical Formula (Hill Notation): C19H15NO8

DETAILS

MP Biomedicals - 05203429

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02195027

(Alizarin Fluorine Blue; Alizarin-3-methylamine-N,N-diacetic Acid)

Sigma Aldrich - A3882

包装
1, 5, 10 g in glass bottle

Sigma Aldrich - 05590

General description
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