CAS RN: 1694614-97-5
2-Amino-6-bromo-5-fluoro-3-methylbenzoic acid
- Product code: SSC-074048
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: 1g, 0.1g, 0.25g
- Available purity: ≥95%
- 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.
1694614-97-5 / 2-amino-6-bromo-5-fluoro-3-methylbenzoic acid
Basic Information
CAS
1694614-97-5
Multi CAS
No
Molecular Formula
C8H7BrFNO2
Molecular Weight
248.050000
Exact Mass
246.964420
SMILES
CC1=CC(=C(C(=C1N)C(=O)O)Br)F
InChI
InChI=1S/C8H7BrFNO2/c1-3-2-4(10)6(9)5(7(3)11)8(12)13/h2H,11H2,1H3,(H,12,13)
InChIKey
KANXKEQBAPAEAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.21
TPSA
63.32
LogP / Solubility
WLOGP
2.18
MLOGP
1.92
XLogP3
2.5
Consensus LogP
2.2
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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)
-2.69
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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