4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid sodium

• ChemBase ID: 134381
• Molecular Formular: C23H16NaO6
• Molecular Mass: 411.35931
• Monoisotopic Mass: 411.08445751
• SMILES: c1ccc2c(c1)cc(c(c2Cc1c2ccccc2cc(c1O)C(=O)O)O)C(=O)O.[Na]
• Canonical SMILES: OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.[Na]
• InChI: InChI=1S/C23H16O6.Na/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
• InChIKey: MQIPLTYHZCWJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid sodium
• IUPAC Traditional name: pamoic acid sodium
• Synonyms: Pamoic acid disodium salt; 4,4′-亚甲基二(3-羟基-2-萘甲酸); 帕莫酸; 帕莫酸二钠盐; 扑酸 二钠盐

Database IDs

• CAS Number: 6640-22-8
• EC Number: 229-653-1
• MDL Number: MFCD00036183
• PubChem SID: 162228657; 24898580
• PubChem CID: 16219861

CALCULATED PROPERTIES

• Acid pKa: 2.3815763
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.5700003
• LogD (pH = 7.4): -0.95232564
• Log P: 6.0520287
• Molar Refractivity: 107.1698 cm^3
• Polarizability: 42.550995 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter