CAS RN: 1636137-55-7
2′-(benzyloxy)-3′-nitro-biphenyl-3-carboxylic acid
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.20250204 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1636137-55-7
- Purity/Analytical Methods: >99.0%
1636137-55-7 / 3-(3-nitro-2-phenylmethoxyphenyl)benzoic acid
Basic Information
CAS
1636137-55-7
Multi CAS
No
Molecular Formula
C20H15NO5
Molecular Weight
349.300000
Exact Mass
349.095023
SMILES
C1=CC=C(C=C1)COC2=C(C=CC=C2[N+](=O)[O-])C3=CC(=CC=C3)C(=O)O
InChI
InChI=1S/C20H15NO5/c22-20(23)16-9-4-8-15(12-16)17-10-5-11-18(21(24)25)19(17)26-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,22,23)
InChIKey
KTNFQSVURRYQBL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
96.27
TPSA
89.67
LogP / Solubility
WLOGP
4.54
MLOGP
4.01
XLogP3
4.4
Consensus LogP
4.32
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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