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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1207175-60-7 / methyl 3-amino-4-bromo-2-nitrobenzoate
methyl 3-amino-4-bromo-2-nitrobenzoate | METHYL-3-AMINO- | 4-BROMO-2-NITRO
Basic Information
CAS
1207175-60-7
Multi CAS
No
Molecular Formula
C8H7BrN2O4
Molecular Weight
275.060000
Exact Mass
273.958920
SMILES
COC(=O)C1=C(C(=C(C=C1)Br)N)[N+](=O)[O-]
InChI
InChI=1S/C8H7BrN2O4/c1-15-8(12)4-2-3-5(9)6(10)7(4)11(13)14/h2-3H,10H2,1H3
InChIKey
MCEBXXSZFFMJLM-UHFFFAOYSA-N
Synonyms
methyl 3-amino-4-bromo-2-nitrobenzoate
METHYL-3-AMINO-
4-BROMO-2-NITRO
Methyl-3-amino-4-bromo-2-nitro benzoate
MFCD13677167
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.55
TPSA
95.46
LogP / Solubility
WLOGP
1.73
MLOGP
1.53
XLogP3
2.2
Consensus LogP
1.82
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
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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