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CAS 718635-93-9 TETRABENAZINE molecular structure lightbox
CAS RN: 718635-93-9

TETRABENAZINE

  • Product code: SSC-181408
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 718635-93-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

718635-93-9 / 9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

Standard CAS: 718635-93-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
718635-93-9
Multi CAS
No
Molecular Formula
C19H27NO3
Molecular Weight
317.400000
Exact Mass
317.199094
InChI
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3
InChIKey
MKJIEFSOBYUXJB-UHFFFAOYSA-N

Physical Properties

Melting Point
126-129 °C Crystals. MP: 208-210 °C. Soluble in hot water; practically insoluble in acetone. UV max (alcohol): 230, 284 nm (epsilon 7780, 3820) /Tetrabenazine hydrochloride/ Bitter crystals. Sensitive to light. MP: 126-130 °C. Sparingly soluble in water, soluble in alcohol, practically insoluble in ether /Tetrabenazine methanesulfonate/ 128 °C
Physical Description
Solid
Appearance
Prisms from methanol
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
90.13
TPSA
38.77

LogP / Solubility

WLOGP
3.24
MLOGP
2.86
XLogP3
2.9
Consensus LogP
3
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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