CAS RN: 1417789-44-6
(S)-1-(3-Methoxy-4-nitro-phenyl)-pyrrolidin-3-ol
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.20260210 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417789-44-6
- Purity/Analytical Methods: >99.0%
1417789-44-6 / (3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
Basic Information
CAS
1417789-44-6
Multi CAS
No
Molecular Formula
C11H14N2O4
Molecular Weight
238.240000
Exact Mass
238.095357
SMILES
COC1=C(C=CC(=C1)N2CC[C@@H](C2)O)[N+](=O)[O-]
InChI
InChI=1S/C11H14N2O4/c1-17-11-6-8(2-3-10(11)13(15)16)12-5-4-9(14)7-12/h2-3,6,9,14H,4-5,7H2,1H3/t9-/m0/s1
InChIKey
IRPVQBHMMZEOMC-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.49
TPSA
75.84
LogP / Solubility
WLOGP
1.17
MLOGP
1.04
XLogP3
1.4
Consensus LogP
1.2
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-3.34
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
2
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