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CAS 1076198-52-1 Ondansetron Impurity B molecular structure lightbox
CAS RN: 1076198-52-1

Ondansetron Impurity B

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Batchno.20260622 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1076198-52-1
  • Purity/Analytical Methods: >99.0%
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1076198-52-1 / 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-6-[[9-methyl-6-[(2-methylimidazol-1-yl)methyl]-5-oxo-7,8-dihydro-6H-carbazol-3-yl]methyl]-2,3-dihydro-1H-carbazol-4-one

6,6'-Methylenebis((3RS)-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-1,2,3,9-tetrahydro-4H-carbazol-4-one) | 83UCA3Y462 | DTXSID901112429

Standard CAS: 1076198-52-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1076198-52-1
Multi CAS
Yes
Molecular Formula
C37H38N6O2
Molecular Weight
598.700000
Exact Mass
598.305624
SMILES
CC1=NC=CN1CC2CCC3=C(C2=O)C4=C(N3C)C=CC(=C4)CC5=CC6=C(C=C5)N(C7=C6C(=O)C(CC7)CN8C=CN=C8C)C
InChI
InChI=1S/C37H38N6O2/c1-22-38-13-15-42(22)20-26-7-11-32-34(36(26)44)28-18-24(5-9-30(28)40(32)3)17-25-6-10-31-29(19-25)35-33(41(31)4)12-8-27(37(35)45)21-43-16-14-39-23(43)2/h5-6,9-10,13-16,18-19,26-27H,7-8,11-12,17,20-21H2,1-4H3
InChIKey
JTVFJNKLNVONRS-UHFFFAOYSA-N
Synonyms
6,6'-Methylenebis((3RS)-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-1,2,3,9-tetrahydro-4H-carbazol-4-one) 83UCA3Y462 DTXSID901112429 4H-Carbazol-4-one, 6,6'-methylenebis(1,2,3,9-tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)- 6,6'-Methylenebis[(3RS)-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,3,9-tetrahydro-4H-carbazol-4-one]

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
28
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
174.85
TPSA
79.64

LogP / Solubility

WLOGP
6.16
MLOGP
5.47
XLogP3
4.6
Consensus LogP
5.41
Log S (ESOL)
-7.5
Class (ESOL)
Insoluble
Log S (Ali)
-8.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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