10-(3-bromopropyl)-10H-phenothiazine

• ChemBase ID: 163049
• Molecular Formular: C15H14BrNS
• Molecular Mass: 320.24736
• Monoisotopic Mass: 319.00303245
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CCCBr
• Canonical SMILES: BrCCCN1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C15H14BrNS/c16-10-5-11-17-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)17/h1-4,6-9H,5,10-11H2
• InChIKey: LUQMXOSUNXWHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3-bromopropyl)-10H-phenothiazine
• IUPAC Traditional name: 10-(3-bromopropyl)phenothiazine
• Synonyms: 10-(3-Bromopropyl)-10H-phenothiazine; 10-(3-Bromopropyl)phenothiazine

Database IDs

• CAS Number: 92357-95-4
• PubChem SID: 162257184
• PubChem CID: 13278198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.762296
• LogD (pH = 7.4): 4.762296
• Log P: 4.762296
• Molar Refractivity: 83.2592 cm^3
• Polarizability: 31.463644 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B686765

Phenothiazine (P318040) derivative.