![CAS 1179336-43-6 (R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1179336-43-6.gif)
CAS RN: 1179336-43-6
(R)-8-(2-amino-1-hydroxyethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one
- Product code: SSC-017757
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1179336-43-6 / 8-[(1R)-2-amino-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
SCHEMBL3225165 | 8-(2-Amino-1-hydroxyethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one
Basic Information
CAS
1179336-43-6
Multi CAS
Yes
Molecular Formula
C10H12N2O4
Molecular Weight
224.210000
Exact Mass
224.079707
SMILES
C1C(=O)NC2=C(C=CC(=C2O1)[C@H](CN)O)O
InChI
InChI=1S/C10H12N2O4/c11-3-7(14)5-1-2-6(13)9-10(5)16-4-8(15)12-9/h1-2,7,13-14H,3-4,11H2,(H,12,15)/t7-/m0/s1
InChIKey
PQICKOWJHAZIBE-ZETCQYMHSA-N
Synonyms
SCHEMBL3225165
8-(2-Amino-1-hydroxyethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
4
Molar refractivity
56.25
TPSA
104.81
LogP / Solubility
WLOGP
-0.28
MLOGP
-0.25
XLogP3
-1.3
Consensus LogP
-0.61
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
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)
-4.29
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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