3,4,10,11-tetramethoxy-7,8-dihydro-6λ5-azatetraphen-6-ylium hydrate chloride

• ChemBase ID: 149644
• Molecular Formular: C21H24ClNO5
• Molecular Mass: 405.87196
• Monoisotopic Mass: 405.13430055
• SMILES: COc1ccc2cc3[n+](cc2c1OC)CCc1c3cc(c(c1)OC)OC.O.[Cl-]
• Canonical SMILES: COc1cc2CC[n+]3c(c2cc1OC)cc1c(c3)c(OC)c(cc1)OC.O.[Cl-]
• InChI: InChI=1S/C21H22NO4.ClH.H2O/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;;/h5-6,9-12H,7-8H2,1-4H3;1H;1H2/q+1;;/p-1
• InChIKey: PIQNSCSNSSZUIT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,10,11-tetramethoxy-7,8-dihydro-6λ^5-azatetraphen-6-ylium hydrate chloride
• IUPAC Traditional name: palmatine hydrate chloride
• Synonyms: Palmatine chloride hydrate; 巴马汀氯化物 水合物

Database IDs

• CAS Number: 171869-95-7
• MDL Number: MFCD00150276
• PubChem SID: 162243807; 24862239
• PubChem CID: 16212317

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2218883
• LogD (pH = 7.4): -1.2218883
• Log P: -1.2218883
• Molar Refractivity: 100.6828 cm^3
• Polarizability: 41.039276 Å^3
• Polar Surface Area: 40.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-207 °C (dec.)(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22-36/38
• Safety Statements: 24-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Salt Data: H2O, Cl-
• Impurities: ~1.5 mol/mol methanol
• Empirical Formula (Hill Notation): C21H22ClNO4 · xH2O
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 361615

Packaging
100, 500 mg in glass bottle