CAS RN: 15341-08-9
6-NITROPIPERONYL ALCOHOL
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS15341-08-9
- Purity/Analytical Methods: >99.0%
15341-08-9 / (6-nitro-1,3-benzodioxol-5-yl)methanol
Basic Information
CAS
15341-08-9
Multi CAS
No
Molecular Formula
C8H7NO5
Molecular Weight
197.140000
Exact Mass
197.032422
SMILES
C1OC2=C(O1)C=C(C(=C2)CO)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2
InChIKey
XSKQKDTZQNFCCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
45.14
TPSA
81.83
LogP / Solubility
WLOGP
0.82
MLOGP
0.72
XLogP3
0.7
Consensus LogP
0.75
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-3.34
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
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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