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

• ChemBase ID: 156421
• 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]propan-2-yl})amine hydrochloride
• IUPAC Traditional name: dimethyl({1-[(1,3,7,9-^2H₄)phenothiazin-10-yl]propan-2-yl})amine hydrochloride
• Synonyms: Phenothiazine-1,3,7,9-d4 hydrochloride; Promethazine-d4 hydrochloride; 吩噻嗪-1,3,7,9-d4 盐酸盐; 普鲁米近-d4 盐酸盐

Database IDs

• CAS Number: 1173018-74-0
• MDL Number: MFCD08702914
• PubChem SID: 162250559
• PubChem CID: 71312314

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: 34.174023 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-216 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• 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

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 324.84 by atom % calculation
• Empirical Formula (Hill Notation): C17H16D4N2S · HCl