[(5-bromo-4-chloro-1H-indol-3-yl)oxy]phosphonic acid

• ChemBase ID: 125477
• Molecular Formular: C8H6BrClNO4P
• Molecular Mass: 326.468301
• Monoisotopic Mass: 324.89063399
• SMILES: c1cc(c(c2c1[nH]cc2OP(=O)(O)O)Cl)Br
• Canonical SMILES: Clc1c(Br)ccc2c1c(c[nH]2)OP(=O)(O)O
• InChI: InChI=1S/C8H6BrClNO4P/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H2,12,13,14)
• InChIKey: QRXMUCSWCMTJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-4-chloro-1H-indol-3-yl)oxy]phosphonic acid
• IUPAC Traditional name: (5-bromo-4-chloro-1H-indol-3-yl)oxyphosphonic acid
• Synonyms: BCIP; 5-Bromo-4-chloro-3-indolyl phosphate

Database IDs

• CAS Number: 38404-93-2
• PubChem SID: 162219827
• PubChem CID: 65409
• Chemspider ID: 58873
• Wikipedia Title: 5-Bromo-4-chloro-3-indolyl_phosphate

CALCULATED PROPERTIES

• Acid pKa: 1.726015
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.10124553
• LogD (pH = 7.4): -0.6621499
• Log P: 2.4873745
• Molar Refractivity: 62.4259 cm^3
• Polarizability: 25.400608 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in water (sodium salt)
• Apperance: Colorless