CAS RN: 1231892-17-3
4-Bromo-2-hydrazinylbenzoic acid hydrochloride
- Product code: SSC-026811
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 |
1231892-17-3 / 4-bromo-2-hydrazinylbenzoic acid;hydrochloride
Basic Information
CAS
1231892-17-3
Multi CAS
No
Molecular Formula
C7H8BrClN2O2
Molecular Weight
267.510000
Exact Mass
265.945770
SMILES
C1=CC(=C(C=C1Br)NN)C(=O)O.Cl
InChI
InChI=1S/C7H7BrN2O2.ClH/c8-4-1-2-5(7(11)12)6(3-4)10-9;/h1-3,10H,9H2,(H,11,12);1H
InChIKey
SWTJBCCDBRFUOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
56.16
TPSA
75.35
LogP / Solubility
WLOGP
1.85
MLOGP
1.64
XLogP3
1.85
Consensus LogP
1.78
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
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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