CAS RN: 189748-25-2
BENZENEACETIC ACID, 5-BROMO-2-NITRO-, METHYL ESTER
- Product code: SSC-088865
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, 1g
- Available purity: ≥98%
- 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.
189748-25-2 / methyl 2-(5-bromo-2-nitrophenyl)acetate
Basic Information
CAS
189748-25-2
Multi CAS
No
Molecular Formula
C9H8BrNO4
Molecular Weight
274.070000
Exact Mass
272.963670
SMILES
COC(=O)CC1=C(C=CC(=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H8BrNO4/c1-15-9(12)5-6-4-7(10)2-3-8(6)11(13)14/h2-4H,5H2,1H3
InChIKey
MIXSLFKHFLGMNS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
56.52
TPSA
69.44
LogP / Solubility
WLOGP
2.07
MLOGP
1.83
XLogP3
2.2
Consensus LogP
2.03
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-2.92
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
