CAS RN: 122584-18-3
N-(p-Hydroxyphenethyl)-N-(2-bromo-5-hydroxy-4-methoxybenzyl)formamide
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260325 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS122584-18-3
- Purity/Analytical Methods: >99.0%
122584-18-3 / N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]formamide
Basic Information
CAS
122584-18-3
Multi CAS
No
Molecular Formula
C17H18BrNO4
Molecular Weight
380.200000
Exact Mass
379.041920
SMILES
COC1=C(C=C(C(=C1)Br)CN(CCC2=CC=C(C=C2)O)C=O)O
InChI
InChI=1S/C17H18BrNO4/c1-23-17-9-15(18)13(8-16(17)22)10-19(11-20)7-6-12-2-4-14(21)5-3-12/h2-5,8-9,11,21-22H,6-7,10H2,1H3
InChIKey
WZPIJXQLACAELC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
90.64
TPSA
70
LogP / Solubility
WLOGP
3.07
MLOGP
2.72
XLogP3
3.1
Consensus LogP
2.96
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.86
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
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Warning
GHS Hazard Statements
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H341 (50%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
Precautionary Statement Codes
P203, P264, P264+P265, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P405, and P501
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![CAS 122605-42-9 2,2′-bis(dibenzo[d,f][1,3,2]dioxaphosphepin-6-yloxy)-1,1′-biphenyl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/122605-42-9.gif)