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CAS 103639-04-9 Ondansetron Hydrochloride Dihydrate molecular structure lightbox
CAS RN: 103639-04-9

Ondansetron Hydrochloride Dihydrate

  • Product code: SSC-005212
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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 103639-04-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

103639-04-9 / 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;dihydrate;hydrochloride

Zofran | RefChem:934563 | Ondansetron hydrochloride dihydrate

Standard CAS: 103639-04-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103639-04-9
Multi CAS
Yes
Molecular Formula
C18H24ClN3O3
Molecular Weight
365.900000
Exact Mass
365.150619
SMILES
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C.O.O.Cl
InChI
InChI=1S/C18H19N3O.ClH.2H2O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;;;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H;2*1H2
InChIKey
VRSLTNZJOUZKLX-UHFFFAOYSA-N
Synonyms
Zofran RefChem:934563 Ondansetron hydrochloride dihydrate Ondansetron hydrochloride hydrate 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;dihydrate;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
14
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
100.5
TPSA
102.82

LogP / Solubility

WLOGP
1.9
MLOGP
1.69
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H318 (84.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (84.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (82.9%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P316, P305+P351+P338, P305+P354+P338, P317, P321, P330, P337+P317, P391, P405, and P501

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