![CAS 1044764-21-7 Ethanone,2-amino-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-hydrochloride(1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1044764-21-7.gif)
CAS RN: 1044764-21-7
Ethanone,2-amino-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-hydrochloride(1:1)
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260422 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1044764-21-7
- Purity/Analytical Methods: >99.0%
1044764-21-7 / 2-amino-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone
2-Amino-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethanone | 2-amino-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one | 2-amino-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone
Basic Information
CAS
1044764-21-7
Multi CAS
Yes
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
C1=CC(=C(C=C1C(=O)CN)CO)O
InChI
InChI=1S/C9H11NO3/c10-4-9(13)6-1-2-8(12)7(3-6)5-11/h1-3,11-12H,4-5,10H2
InChIKey
TYGXVCHAPZETCH-UHFFFAOYSA-N
Synonyms
2-Amino-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethanone
2-amino-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one
2-amino-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone
SCHEMBL27594954
AKOS006306337
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
47.41
TPSA
83.55
LogP / Solubility
WLOGP
0.03
MLOGP
0.02
XLogP3
-0.2
Consensus LogP
-0.05
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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