CAS RN: 61535-21-5
1-BENZYLOXY-3-METHYL-2-NITROBENZENE 98
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260217 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS61535-21-5
- Purity/Analytical Methods: >99.0%
61535-21-5 / 1-methyl-2-nitro-3-phenylmethoxybenzene
Basic Information
CAS
61535-21-5
Multi CAS
No
Molecular Formula
C14H13NO3
Molecular Weight
243.260000
Exact Mass
243.089543
InChI
InChI=1S/C14H13NO3/c1-11-6-5-9-13(14(11)15(16)17)18-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3
InChIKey
ZUMJNYJMXBJJIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
68.61
TPSA
52.37
LogP / Solubility
WLOGP
3.48
MLOGP
3.07
XLogP3
3.6
Consensus LogP
3.38
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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