CAS RN: 1036389-05-5
Benzoic acid, 5-aMino-2-broMo-3-fluoro-, Methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251107 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-005208
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: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 2
- 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.
1036389-05-5 / methyl 5-amino-2-bromo-3-fluorobenzoate
methyl 5-amino-2-bromo-3-fluorobenzoate | Benzoic acid, 5-amino-2-bromo-3-fluoro-, methyl ester | MFCD24119832
Basic Information
CAS
1036389-05-5
Multi CAS
No
Molecular Formula
C8H7BrFNO2
Molecular Weight
248.050000
Exact Mass
246.964420
SMILES
COC(=O)C1=C(C(=CC(=C1)N)F)Br
InChI
InChI=1S/C8H7BrFNO2/c1-13-8(12)5-2-4(11)3-6(10)7(5)9/h2-3H,11H2,1H3
InChIKey
LBZFEFCDWYLWCF-UHFFFAOYSA-N
Synonyms
methyl 5-amino-2-bromo-3-fluorobenzoate
Benzoic acid, 5-amino-2-bromo-3-fluoro-, methyl ester
MFCD24119832
SCHEMBL3719012
AKOS020097505
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.85
TPSA
52.32
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.9
Consensus LogP
1.86
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
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)
-2.84
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
1.5
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