CAS RN: 114601-31-9
Cyano temozolomide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250724 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS114601-31-9
- Purity/Analytical Methods: >99.0%
114601-31-9 / 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile
3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile | 7H0G4H1HOV | 8-Cyano-3-methyl-(3H)-imidazo(5,1-d)-tetrazin-4-one
Basic Information
CAS
114601-31-9
Multi CAS
Yes
Molecular Formula
C6H4N6O
Molecular Weight
176.140000
Exact Mass
176.044659
SMILES
CN1C(=O)N2C=NC(=C2N=N1)C#N
InChI
InChI=1S/C6H4N6O/c1-11-6(13)12-3-8-4(2-7)5(12)9-10-11/h3H,1H3
InChIKey
VVSHZIRQNZADET-UHFFFAOYSA-N
Synonyms
3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile
7H0G4H1HOV
8-Cyano-3-methyl-(3H)-imidazo(5,1-d)-tetrazin-4-one
3,4-Dihydro-3-methyl-4-oxoimidazo(5,1-d)-1,2,3,5-tetrazine-8-carbonitrile
3-Methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carbonitrile
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
7
Molar refractivity
40.74
TPSA
88.87
LogP / Solubility
WLOGP
-1.31
MLOGP
-1.15
XLogP3
-0.2
Consensus LogP
-0.89
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.06
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.28
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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