4-hydroxy-5-[(Z)-[(2-hydroxyphenyl)methylidene]amino]naphthalene-2,7-disulfonic acid hydrate

• ChemBase ID: 303048
• Molecular Formular: C17H15NO9S2
• Molecular Mass: 441.4323
• Monoisotopic Mass: 441.01882307
• SMILES: O.c1ccc(c(c1)/C=N\c1cc(cc2c1c(cc(c2)S(=O)(=O)O)O)S(=O)(=O)O)O
• Canonical SMILES: Oc1ccccc1/C=N\c1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O.O
• InChI: InChI=1S/C17H13NO8S2.H2O/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14;/h1-9,19-20H,(H,21,22,23)(H,24,25,26);1H2/b18-9-
• InChIKey: GGJXCEWPMCUYSH-NAIZSXBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-[(Z)-[(2-hydroxyphenyl)methylidene]amino]naphthalene-2,7-disulfonic acid hydrate
• IUPAC Traditional name: 4-hydroxy-5-[(Z)-[(2-hydroxyphenyl)methylidene]amino]naphthalene-2,7-disulfonic acid hydrate
• Synonyms: Azomethine-H hydrate; 甲亚胺-H 水合物

Database IDs

• CAS Number: 32266-60-7
• EC Number: 250-975-3
• MDL Number: MFCD00066536

CALCULATED PROPERTIES

• Acid pKa: -3.241319
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -2.1608315
• LogD (pH = 7.4): -2.2599452
• Log P: 0.50691074
• Molar Refractivity: 103.0446 cm^3
• Polarizability: 40.445713 Å^3
• Polar Surface Area: 161.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline

Safety Information

• TSCA Listed: 否