CAS RN: 1035229-31-2
1-(4-(benzyloxy)-2-hydroxy-3-nitrophenyl)ethanone
- Product code: SSC-005088
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1035229-31-2 / 1-(2-hydroxy-3-nitro-4-phenylmethoxyphenyl)ethanone
1-(4-(Benzyloxy)-2-hydroxy-3-nitrophenyl)ethanone | MFCD20482501 | 1-(2-hydroxy-3-nitro-4-phenylmethoxyphenyl)ethanone
Basic Information
CAS
1035229-31-2
Multi CAS
No
Molecular Formula
C15H13NO5
Molecular Weight
287.270000
Exact Mass
287.079373
SMILES
CC(=O)C1=C(C(=C(C=C1)OCC2=CC=CC=C2)[N+](=O)[O-])O
InChI
InChI=1S/C15H13NO5/c1-10(17)12-7-8-13(14(15(12)18)16(19)20)21-9-11-5-3-2-4-6-11/h2-8,18H,9H2,1H3
InChIKey
ZTFYNFDZGRLCIS-UHFFFAOYSA-N
Synonyms
1-(4-(Benzyloxy)-2-hydroxy-3-nitrophenyl)ethanone
MFCD20482501
1-(2-hydroxy-3-nitro-4-phenylmethoxyphenyl)ethanone
1-(4-(benzyloxy)-2-hydroxy-3-nitrophenyl)ethan-1-one
1-[4-(Benzyloxy)-2-hydroxy-3-nitrophenyl]ethan-1-one
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
75.54
TPSA
89.67
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
3.1
Consensus LogP
2.97
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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