CAS RN: 83188-08-3
6-Nitroheptan-3-one
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.20250503 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS83188-08-3
- Purity/Analytical Methods: >99.0%
83188-08-3 / 6-nitroheptan-3-one
Basic Information
CAS
83188-08-3
Multi CAS
No
Molecular Formula
C7H13NO3
Molecular Weight
159.180000
Exact Mass
159.089543
InChI
InChI=1S/C7H13NO3/c1-3-7(9)5-4-6(2)8(10)11/h6H,3-5H2,1-2H3
InChIKey
ZYKAXLRSLQVORW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
40.99
TPSA
60.21
LogP / Solubility
WLOGP
1.41
MLOGP
1.24
XLogP3
0.9
Consensus LogP
1.18
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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