CAS RN: 1248819-21-7
1-N-cyclopropyl-4-nitrobenzene-1,2-diaMine
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260219 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINN926531
1248819-21-7 / 1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
Basic Information
CAS
1248819-21-7
Multi CAS
No
Molecular Formula
C9H11N3O2
Molecular Weight
193.200000
Exact Mass
193.085127
SMILES
C1CC1NC2=C(C=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C9H11N3O2/c10-8-5-7(12(13)14)3-4-9(8)11-6-1-2-6/h3-6,11H,1-2,10H2
InChIKey
PHCMNECVJVGQIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.15
TPSA
81.19
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
1.6
Consensus LogP
1.63
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-2.66
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
1.5
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