3-(10H-phenothiazin-10-yl)propan-1-amine hydrochloride

• ChemBase ID: 256412
• Molecular Formular: C15H17ClN2S
• Molecular Mass: 292.82688
• Monoisotopic Mass: 292.08009723
• SMILES: N1(c2c(Sc3c1cccc3)cccc2)CCCN.Cl
• Canonical SMILES: NCCCN1c2ccccc2Sc2c1cccc2.Cl
• InChI: InChI=1S/C15H16N2S.ClH/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,5,10-11,16H2;1H
• InChIKey: WPUSWGAEHMVZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(10H-phenothiazin-10-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(phenothiazin-10-yl)propan-1-amine hydrochloride
• Synonyms: 3-(10H-phenothiazin-10-yl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD10686887
• PubChem SID: 164312322
• PubChem CID: 43810637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11659098
• LogD (pH = 7.4): 0.95755637
• Log P: 3.1153271
• Molar Refractivity: 78.8822 cm^3
• Polarizability: 30.461164 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 4.092

Product Information

• Purity: 95%