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: 1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1623120-79-5 / 2-amino-4-bromo-5-methoxybenzoic acid
Basic Information
CAS
1623120-79-5
Multi CAS
No
Molecular Formula
C8H8BrNO3
Molecular Weight
246.060000
Exact Mass
244.968760
SMILES
COC1=C(C=C(C(=C1)C(=O)O)N)Br
InChI
InChI=1S/C8H8BrNO3/c1-13-7-2-4(8(11)12)6(10)3-5(7)9/h2-3H,10H2,1H3,(H,11,12)
InChIKey
AGOBBCBXDHIZOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.07
TPSA
72.55
LogP / Solubility
WLOGP
1.74
MLOGP
1.54
XLogP3
2
Consensus LogP
1.76
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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)
-2.99
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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