dimethyl({1-[(1,3,7,9-2H4)-10H-phenothiazin-10-yl](3,3,3-2H3)propan-2-yl})amine hydrochloride

• ChemBase ID: 156338
• Molecular Formular: C17H21ClN2S
• Molecular Mass: 320.88004
• Monoisotopic Mass: 320.11139736
• SMILES: c1ccc2c(c1)Sc1ccccc1N2CC(C)N(C)C.Cl
• Canonical SMILES: CN(C(CN1c2ccccc2Sc2c1cccc2)C)C.Cl
• InChI: InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H
• InChIKey: XXPDBLUZJRXNNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({1-[(1,3,7,9-^2H₄)-10H-phenothiazin-10-yl](3,3,3-^2H₃)propan-2-yl})amine hydrochloride
• IUPAC Traditional name: dimethyl({1-[(1,3,7,9-^2H₄)phenothiazin-10-yl](3,3,3-^2H₃)propan-2-yl})amine hydrochloride
• Synonyms: Propyl-3,3,3-d3, phenothiazine-1,3,7,9-d4; Promethazine-d7 hydrochloride; 丙基-3,3,3-d3，吩噻嗪-1,3,7,9-d4; 普鲁米近-d7 盐酸盐

Database IDs

• CAS Number: 1173020-65-9
• MDL Number: MFCD09842629
• PubChem SID: 162250476
• PubChem CID: 71312297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0650802
• LogD (pH = 7.4): 2.6373293
• Log P: 4.287571
• Molar Refractivity: 88.5049 cm^3
• Polarizability: 34.174026 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-217 °C(lit.)
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 327.80 by atom % calculation
• Empirical Formula (Hill Notation): C17H14D7ClN2S