(1S)-1-{[(2R,3S,11bR)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate dihydrochloride

• ChemBase ID: 151482
• Molecular Formular: C29H44Cl2N2O5
• Molecular Mass: 571.57606
• Monoisotopic Mass: 570.26272788
• SMILES: CC[C@@H]1CN2CCc3cc(c(cc3[C@H]2C[C@H]1C[C@H]1c2cc(c(cc2CCN1)OC)OC)OC)OC.O.Cl.Cl
• Canonical SMILES: CC[C@@H]1CN2CCc3c([C@H]2C[C@H]1C[C@@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.O.Cl.Cl
• InChI: InChI=1S/C29H40N2O4.2ClH.H2O/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H;1H2/t18-,21-,24+,25-;;;/m1.../s1
• InChIKey: IZTPMTAWOCEKKM-MZRUSFJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-{[(2R,3S,11bR)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate dihydrochloride
• IUPAC Traditional name: (1S)-1-{[(2R,3S,11bR)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate dihydrochloride
• Synonyms: (+)-Emetine dihydrochloride hydrate

Database IDs

• CAS Number: 313222-95-6
• EC Number: 206-259-8
• PubChem SID: 24853118; 162245635
• PubChem CID: 71311519

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1466281
• LogD (pH = 7.4): 1.8145052
• Log P: 4.488257
• Molar Refractivity: 139.7507 cm^3
• Polarizability: 54.64073 Å^3
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 235 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +9.0°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1544
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-36/37/38
• Safety Statements: 7/9-22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H315-H319-H330-H335
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1544 6.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C29H40N2O4 · 2HCl · xH2O

DETAILS

Sigma Aldrich - 219282

Packaging
1, 5 g in glass bottle