[3-(2-chloro-10H-phenothiazin-10-yl)propyl]bis(2H3)methylamine

• ChemBase ID: 136321
• Molecular Formular: C17H19ClN2S
• Molecular Mass: 318.86416
• Monoisotopic Mass: 318.0957473
• SMILES: CN(CCCN1c2ccccc2Sc2c1cc(cc2)Cl)C
• Canonical SMILES: CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
• InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-chloro-10H-phenothiazin-10-yl)propyl]bis(^2H₃)methylamine
• IUPAC Traditional name: [3-(2-chlorophenothiazin-10-yl)propyl]bis(^2H₃)methylamine
• Synonyms: Chlorpromazine-(dimethyl-d6) oxalate

Database IDs

• CAS Number: 1276197-23-9
• MDL Number: MFCD11973894
• PubChem SID: 162230591
• PubChem CID: 45375838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2476761
• LogD (pH = 7.4): 2.739641
• Log P: 4.5350003
• Molar Refractivity: 93.7563 cm^3
• Polarizability: 35.9708 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200-205 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-50/53
• Safety Statements: 26-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338-P501
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 324.78 by atom % calculation
• Empirical Formula (Hill Notation): C17H13D6ClN2S

DETAILS

Sigma Aldrich - 696935

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.