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: 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
101860-83-7 / 1-(4-bromo-3-nitrophenyl)propan-1-one
4'-bromo-3'-nitropropiophenone | RefChem:911727 | 1-(4-bromo-3-nitrophenyl)propan-1-one
Basic Information
CAS
101860-83-7
Multi CAS
No
Molecular Formula
C9H8BrNO3
Molecular Weight
258.070000
Exact Mass
256.968760
SMILES
CCC(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H8BrNO3/c1-2-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChIKey
TZELZSUMAATQRO-UHFFFAOYSA-N
Synonyms
4'-bromo-3'-nitropropiophenone
RefChem:911727
1-(4-bromo-3-nitrophenyl)propan-1-one
1-(4-Bromo-3-nitrophenyl)-1-propanone
MFCD00600442
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
55.42
TPSA
60.21
LogP / Solubility
WLOGP
2.95
MLOGP
2.6
XLogP3
2.6
Consensus LogP
2.72
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
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
