2-(10H-phenothiazin-10-yl)ethan-1-amine hydrochloride

• ChemBase ID: 71074
• Molecular Formular: C14H15ClN2S
• Molecular Mass: 278.8003
• Monoisotopic Mass: 278.06444717
• SMILES: N1(c2c(Sc3c1cccc3)cccc2)CCN.Cl
• Canonical SMILES: NCCN1c2ccccc2Sc2c1cccc2.Cl
• InChI: InChI=1S/C14H14N2S.ClH/c15-9-10-16-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)16;/h1-8H,9-10,15H2;1H
• InChIKey: LAVBLPLCRGKRCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(10H-phenothiazin-10-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(phenothiazin-10-yl)ethanamine hydrochloride
• Synonyms: 2-(10H-Phenothiazin-10-yl)ethan-1-amine hydrochloride

Database IDs

• CAS Number: 50971-79-4
• MDL Number: MFCD22192242
• PubChem SID: 162036780
• PubChem CID: 24197196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.058253706
• LogD (pH = 7.4): 0.91561294
• Log P: 3.0553675
• Molar Refractivity: 74.0168 cm^3
• Polarizability: 28.614475 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%