CAS RN: 34701-14-9
4-NITROINDAN
Product Availability
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5 package records1 with current stock1 grade group
- Product code: starshine_CAS34701-14-9
- Purity/Analytical Methods: >99.0%
34701-14-9 / 4-nitro-2,3-dihydro-1H-indene
Basic Information
CAS
34701-14-9
Multi CAS
Yes
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
InChI
InChI=1S/C9H9NO2/c11-10(12)9-6-2-4-7-3-1-5-8(7)9/h2,4,6H,1,3,5H2
InChIKey
ZQABKMBXKCJTPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.12
TPSA
43.14
LogP / Solubility
WLOGP
2.08
MLOGP
1.83
XLogP3
2.6
Consensus LogP
2.17
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.24
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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