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CAS 1275398-59-8 1-(3-Methoxy-4-nitro-phenyl)-piperidin-3-ol molecular structure lightbox
CAS RN: 1275398-59-8

1-(3-Methoxy-4-nitro-phenyl)-piperidin-3-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250802 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1275398-59-8
  • Purity/Analytical Methods: >99.0%
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1275398-59-8 / 1-(3-methoxy-4-nitrophenyl)piperidin-3-ol

Standard CAS: 1275398-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1275398-59-8
Multi CAS
No
Molecular Formula
C12H16N2O4
Molecular Weight
252.270000
Exact Mass
252.111007
SMILES
COC1=C(C=CC(=C1)N2CCCC(C2)O)[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O4/c1-18-12-7-9(4-5-11(12)14(16)17)13-6-2-3-10(15)8-13/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKey
TWWSEXSJRRYTHW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.1
TPSA
75.84

LogP / Solubility

WLOGP
1.56
MLOGP
1.38
XLogP3
1.7
Consensus LogP
1.55
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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