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 |
1023584-30-6 / 2-bromo-3-methylbenzohydrazide
2-BROMO-3-METHYLBENZHYDRAZIDE | 2-bromo-3-methylbenzohydrazide | MFCD03425673
Basic Information
CAS
1023584-30-6
Multi CAS
No
Molecular Formula
C8H9BrN2O
Molecular Weight
229.070000
Exact Mass
227.989830
SMILES
CC1=C(C(=CC=C1)C(=O)NN)Br
InChI
InChI=1S/C8H9BrN2O/c1-5-3-2-4-6(7(5)9)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)
InChIKey
GERWYUGLUCYCRI-UHFFFAOYSA-N
Synonyms
2-BROMO-3-METHYLBENZHYDRAZIDE
2-bromo-3-methylbenzohydrazide
MFCD03425673
2-bromo-3-methyl-benzohydrazide
SCHEMBL19409437
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.53
TPSA
55.12
LogP / Solubility
WLOGP
1.36
MLOGP
1.2
XLogP3
1.5
Consensus LogP
1.35
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-3.15
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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