ethyl N-[10-(3-chloropropanoyl)-10H-phenothiazin-2-yl]carbamate

• ChemBase ID: 58474
• Molecular Formular: C18H17ClN2O3S
• Molecular Mass: 376.85718
• Monoisotopic Mass: 376.06484109
• SMILES: N1(c2c(Sc3c1cccc3)ccc(c2)NC(=O)OCC)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)N1c2cc(ccc2Sc2c1cccc2)NC(=O)OCC
• InChI: InChI=1S/C18H17ClN2O3S/c1-2-24-18(23)20-12-7-8-16-14(11-12)21(17(22)9-10-19)13-5-3-4-6-15(13)25-16/h3-8,11H,2,9-10H2,1H3,(H,20,23)
• InChIKey: HJLNLVIQJYXVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[10-(3-chloropropanoyl)-10H-phenothiazin-2-yl]carbamate
• IUPAC Traditional name: ethyl N-[10-(3-chloropropanoyl)phenothiazin-2-yl]carbamate
• Synonyms: Ethyl [10-(3-chloropropanoyl)-10H-phenothiazin-2-yl]carbamate; ethyl (10-(3-chloropropanoyl)-10H-phenothiazin-2-yl)carbamate

Database IDs

• MDL Number: MFCD00372737
• PubChem SID: 162063237
• PubChem CID: 2772062

CALCULATED PROPERTIES

• Acid pKa: 12.896775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9366503
• LogD (pH = 7.4): 3.936649
• Log P: 3.9366503
• Molar Refractivity: 101.1284 cm^3
• Polarizability: 38.19447 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false