CAS RN: 79035-13-5
1-chloro-2-nitro-4-phenylmethoxybenzene
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.20251208 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS79035-13-5
- Purity/Analytical Methods: >99.0%
79035-13-5 / 1-chloro-2-nitro-4-phenylmethoxybenzene
Basic Information
CAS
79035-13-5
Multi CAS
No
Molecular Formula
C13H10CLNO3
Molecular Weight
263.670000
Exact Mass
263.034921
InChI
InChI=1S/C13H10ClNO3/c14-12-7-6-11(8-13(12)15(16)17)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
KVBJIVDDLMDAPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
68.88
TPSA
52.37
LogP / Solubility
WLOGP
3.83
MLOGP
3.38
XLogP3
3.7
Consensus LogP
3.64
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61
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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