bis(N-[4-oxo-2-(1H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide) hydrate

• ChemBase ID: 44464
• Molecular Formular: C54H48N10O9
• Molecular Mass: 981.02052
• Monoisotopic Mass: 980.36057317
• SMILES: c1cccc(c1)CCCCOc1ccc(cc1)C(=O)Nc1ccc2c(c1)oc(cc2=O)c1[nH]nnn1.c1cccc(c1)CCCCOc1ccc(cc1)C(=O)Nc1ccc2c(c1)oc(cc2=O)c1[nH]nnn1.O
• Canonical SMILES: O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1ccc2c(c1)oc(cc2=O)c1nnn[nH]1.O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1ccc2c(c1)oc(cc2=O)c1nnn[nH]1.O
• InChI: InChI=1S/2C27H23N5O4.H2O/c2*33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18;/h2*1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32);1H2
• InChIKey: RMLBRQOAEVVSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(N-[4-oxo-2-(1H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide) hydrate
• IUPAC Traditional name: bis(N-[4-oxo-2-(1H-1,2,3,4-tetrazol-5-yl)chromen-7-yl]-4-(4-phenylbutoxy)benzamide) hydrate
• Synonyms: Pranlukast hemihydrate

Database IDs

• CAS Number: 150821-03-7
• MDL Number: MFCD00940160
• PubChem SID: 162049227
• PubChem CID: 56829430

CALCULATED PROPERTIES

• Acid pKa: 1.7280835
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.8283796
• LogD (pH = 7.4): 2.825402
• Log P: 4.437205
• Molar Refractivity: 139.2753 cm^3
• Polarizability: 50.51781 Å^3
• Polar Surface Area: 119.09 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%