disodium hydrate 5-bromo-4-chloro-1H-indol-3-yl phosphate

• ChemBase ID: 138545
• Molecular Formular: C8H6BrClNNa2O5P
• Molecular Mass: 388.447241
• Monoisotopic Mass: 386.86508717
• SMILES: c1cc(c(c2c1[nH]cc2OP(=O)([O-])[O-])Cl)Br.O.[Na+].[Na+]
• Canonical SMILES: Clc1c(Br)ccc2c1c(c[nH]2)OP(=O)([O-])[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C8H6BrClNO4P.2Na.H2O/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);;;1H2/q;2*+1;/p-2
• InChIKey: RXYRFLNEBCZZBF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate 5-bromo-4-chloro-1H-indol-3-yl phosphate
• IUPAC Traditional name: disodium hydrate 5-bromo-4-chloro-1H-indol-3-yl phosphate
• Synonyms: 5-Bromo-4-chloro-3-indolyl phosphate disodium salt hydrate

Database IDs

• CAS Number: 304656-10-8
• MDL Number: MFCD00150468
• PubChem SID: 24857714; 162232799
• PubChem CID: 16211876

CALCULATED PROPERTIES

• Acid pKa: 1.726015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10124553
• LogD (pH = 7.4): -0.6621499
• Log P: 2.4873745
• Molar Refractivity: 60.1825 cm^3
• Polarizability: 25.167912 Å^3
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H4BrClNNa2O4P · xH2O