Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 0.1g, 1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1272756-03-2 / methyl 4-bromo-2,6-dinitrobenzoate
Basic Information
CAS
1272756-03-2
Multi CAS
No
Molecular Formula
C8H5BrN2O6
Molecular Weight
305.040000
Exact Mass
303.933100
SMILES
COC(=O)C1=C(C=C(C=C1[N+](=O)[O-])Br)[N+](=O)[O-]
InChI
InChI=1S/C8H5BrN2O6/c1-17-8(12)7-5(10(13)14)2-4(9)3-6(7)11(15)16/h2-3H,1H3
InChIKey
XFHBMIBQDDEXIX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
58.79
TPSA
112.58
LogP / Solubility
WLOGP
2.05
MLOGP
1.82
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly 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)
-3.12
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
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