CAS RN: 192869-57-1
2-Amino-5-(benzyloxy)-4-methoxybenzonitrile
- Product code: SSC-090201
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.1g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
192869-57-1 / 2-amino-4-methoxy-5-phenylmethoxybenzonitrile
Basic Information
CAS
192869-57-1
Multi CAS
No
Molecular Formula
C15H14N2O2
Molecular Weight
254.280000
Exact Mass
254.105528
SMILES
COC1=C(C=C(C(=C1)N)C#N)OCC2=CC=CC=C2
InChI
InChI=1S/C15H14N2O2/c1-18-14-8-13(17)12(9-16)7-15(14)19-10-11-5-3-2-4-6-11/h2-8H,10,17H2,1H3
InChIKey
QQMNPRIKROPMKZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.9
TPSA
68.27
LogP / Solubility
WLOGP
2.73
MLOGP
2.41
XLogP3
2.9
Consensus LogP
2.68
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33
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
1.5
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